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NCID-ZINC04973276

 MMsINC code: MMs02422195
Type: Neutral
Formula: C28H38O7
SMILES:   O1C=C(C=CC1=O)C1C2(CCC3C(CCC4CC(OC(=O)C)CCC34C)C2(O)CC1OC(=O
)C)C
InChI:   InChI=1/C28H38O7/c1-16(29)34-20-9-11-26(3)19(13-20)6-7-22-21(26)10-12-27(4)25(18-5-8-24(31)33-15-18)23(35-17(2)30)14-28(22,27)32/h5,8,15,19-23,25,32H,6-7,9-14H2,1-4H3/t19-,20-,21+,22-,23+,25+,26+,27+,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=233.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.605 g/mol  logS: -5.88925  SlogP: 4.2304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187033  Sterimol/B1: 2.21159  Sterimol/B2: 4.90491  Sterimol/B3: 5.50428
  Sterimol/B4: 8.32921  Sterimol/L: 18.0463 
 
 Surface and Volume Properties
  Accessible surface: 703.136  Positive charged surface: 448.272  Negative charged surface: 254.864  Volume: 458
  Hydrophobic surface: 511.705  Hydrophilic surface: 191.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.