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IBS-ZINC02102931

 MMsINC code: MMs01785484
Type: Neutral
Formula: C25H40O3
SMILES:   OC1CC2=CCC3C4CCC(C(CCC(OC)=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H40O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h6,16,18-22,26H,5,7-15H2,1-4H3/t16-,18+,19+,20+,21-,22+,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.592 g/mol  logS: -7.61205  SlogP: 5.5156  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0880417  Sterimol/B1: 2.44293  Sterimol/B2: 3.12886  Sterimol/B3: 5.38726
  Sterimol/B4: 7.39053  Sterimol/L: 19.0947 
 
 Surface and Volume Properties
  Accessible surface: 642.241  Positive charged surface: 490.883  Negative charged surface: 151.358  Volume: 405.875
  Hydrophobic surface: 492.397  Hydrophilic surface: 149.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.