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PUBCHEM-ZINC06031757

 MMsINC code: MMs03504370
Type: Neutral
Formula: C17H24O2
SMILES:   O(C)c1ccc(cc1O)C1C2CC(C1)C(C)(C)C2C
InChI:   InChI=1/C17H24O2/c1-10-13-8-12(17(10,2)3)9-14(13)11-5-6-16(19-4)15(18)7-11/h5-7,10,12-14,18H,8-9H2,1-4H3/t10-,12+,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.377 g/mol  logS: -5.98013  SlogP: 4.1865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122706  Sterimol/B1: 2.13233  Sterimol/B2: 3.25239  Sterimol/B3: 5.03321
  Sterimol/B4: 5.46924  Sterimol/L: 14.8786 
 
 Surface and Volume Properties
  Accessible surface: 491.086  Positive charged surface: 357.569  Negative charged surface: 133.517  Volume: 272
  Hydrophobic surface: 383.455  Hydrophilic surface: 107.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.