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PUBCHEM-ZINC03947522

 MMsINC code: MMs03085006
Type: Neutral
Formula: C27H40O5
SMILES:   O(C(=O)C)C1CC2(O)C(C3C(C4CC5CCCCC5(C(=O)C)C4(CC3)C)CC2=O)(CC
1)C
InChI:   InChI=1/C27H40O5/c1-16(28)26-10-6-5-7-18(26)13-22-20-14-23(30)27(31)15-19(32-17(2)29)8-11-25(27,4)21(20)9-12-24(22,26)3/h18-22,31H,5-15H2,1-4H3/t18-,19+,20+,21-,22+,24+,25-,26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.612 g/mol  logS: -6.11757  SlogP: 4.6302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865802  Sterimol/B1: 1.98227  Sterimol/B2: 2.72733  Sterimol/B3: 5.60917
  Sterimol/B4: 7.64745  Sterimol/L: 19.2778 
 
 Surface and Volume Properties
  Accessible surface: 654.991  Positive charged surface: 447.891  Negative charged surface: 207.1  Volume: 434.125
  Hydrophobic surface: 511.558  Hydrophilic surface: 143.433
 
 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.