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ENAMINE-ZINC03897092

 MMsINC code: MMs01530130
Type: Neutral
Formula: C18H24O2
SMILES:   O(C)c1ccc(cc1)C(O)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C18H24O2/c1-20-16-4-2-15(3-5-16)17(19)18-9-12-6-13(10-18)8-14(7-12)11-18/h2-5,12-14,17,19H,6-11H2,1H3/t12-,13+,14-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.388 g/mol  logS: -4.924  SlogP: 4.0405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186863  Sterimol/B1: 3.25154  Sterimol/B2: 3.79145  Sterimol/B3: 4.87565
  Sterimol/B4: 5.22122  Sterimol/L: 14.1413 
 
 Surface and Volume Properties
  Accessible surface: 484.779  Positive charged surface: 369.725  Negative charged surface: 115.053  Volume: 278.75
  Hydrophobic surface: 442.976  Hydrophilic surface: 41.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.