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ASINEX-ZINC03902452

 MMsINC code: MMs00293811
Type: Neutral
Formula: C18H22O3
SMILES:   OC1CC2(C(C3C1c1c(cc(O)cc1)CC3)CCC2=O)C
InChI:   InChI=1/C18H22O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h3,5,8,13-15,17,19-20H,2,4,6-7,9H2,1H3/t13-,14+,15-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.371 g/mol  logS: -2.76792  SlogP: 2.78817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120421  Sterimol/B1: 3.18433  Sterimol/B2: 3.39378  Sterimol/B3: 4.50795
  Sterimol/B4: 5.22155  Sterimol/L: 13.5925 
 
 Surface and Volume Properties
  Accessible surface: 472.618  Positive charged surface: 319.722  Negative charged surface: 152.896  Volume: 276.125
  Hydrophobic surface: 335.763  Hydrophilic surface: 136.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.