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PUBCHEM-ZINC00403005

 MMsINC code: MMs02676368
Type: Neutral
Formula: C18H22O3
SMILES:   OC1C2(C(CC1=O)C1C(CC2)c2c(cc(O)cc2)CC1)C
InChI:   InChI=1/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,17,19,21H,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)=95.8514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.371 g/mol  logS: -4.02812  SlogP: 2.78817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137551  Sterimol/B1: 2.80222  Sterimol/B2: 2.96541  Sterimol/B3: 4.87569
  Sterimol/B4: 5.79997  Sterimol/L: 13.5999 
 
 Surface and Volume Properties
  Accessible surface: 478.338  Positive charged surface: 325.593  Negative charged surface: 152.745  Volume: 276.75
  Hydrophobic surface: 339.921  Hydrophilic surface: 138.417
 
 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.