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ASINEX-ZINC04714340

 MMsINC code: MMs00363937
Type: Neutral
Formula: C23H34O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(O)(C=C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C23H34O3/c1-5-23(25)13-10-20-18-7-6-16-14-17(26-15(2)24)8-11-21(16,3)19(18)9-12-22(20,23)4/h5-6,17-20,25H,1,7-14H2,2-4H3/t17-,18+,19+,20+,21-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -4.73103  SlogP: 4.798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106917  Sterimol/B1: 3.18258  Sterimol/B2: 3.57829  Sterimol/B3: 4.85224
  Sterimol/B4: 5.19715  Sterimol/L: 17.4388 
 
 Surface and Volume Properties
  Accessible surface: 591.919  Positive charged surface: 412.687  Negative charged surface: 179.231  Volume: 371.375
  Hydrophobic surface: 450.923  Hydrophilic surface: 140.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.