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NCID-ZINC05104039

 MMsINC code: MMs02440372
Type: Neutral
Formula: C18H22O3
SMILES:   OC1CCC2C3CC(=O)c4cc(O)ccc4C3CCC12C
InChI:   InChI=1/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15,17,19,21H,4-7,9H2,1H3/t12-,13+,15+,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.371 g/mol  logS: -3.22807  SlogP: 3.2494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104131  Sterimol/B1: 2.1463  Sterimol/B2: 4.05451  Sterimol/B3: 4.84742
  Sterimol/B4: 4.94371  Sterimol/L: 14.6839 
 
 Surface and Volume Properties
  Accessible surface: 477.709  Positive charged surface: 326.344  Negative charged surface: 151.365  Volume: 278.625
  Hydrophobic surface: 330.562  Hydrophilic surface: 147.147
 
 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.