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NCID-ZINC05004360

 MMsINC code: MMs02426591
Type: Neutral
Formula: C27H44O8
SMILES:   OC12CC(O)C(O)CC1(C1C(=CC2=O)C2(O)CCC(C(O)(C(O)CCC(O)(C)C)C)C
2(CC1)C)C
InChI:   InChI=1/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17+,18-,19+,20-,23+,24-,25+,26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1662.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.641 g/mol  logS: -2.91313  SlogP: 0.9689  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.275287  Sterimol/B1: 2.29644  Sterimol/B2: 2.81491  Sterimol/B3: 6.04838
  Sterimol/B4: 11.4065  Sterimol/L: 13.5915 
 
 Surface and Volume Properties
  Accessible surface: 644.151  Positive charged surface: 449.933  Negative charged surface: 194.218  Volume: 454
  Hydrophobic surface: 348.322  Hydrophilic surface: 295.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02426592
NCID-ZINC05004360