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NCID-ZINC01765806

 MMsINC code: MMs02369638
Type: Neutral
Formula: C17H22O2
SMILES:   O=C1C2C(C3CC2CC3)C(=O)C2C1C1CCC2CC1
InChI:   InChI=1/C17H22O2/c18-16-12-8-1-2-9(4-3-8)13(12)17(19)15-11-6-5-10(7-11)14(15)16/h8-15H,1-7H2/t8-,9+,10-,11+,12-,13+,14+,15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.361 g/mol  logS: -3.93522  SlogP: 2.8529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184305  Sterimol/B1: 3.05617  Sterimol/B2: 3.29671  Sterimol/B3: 4.07109
  Sterimol/B4: 4.86932  Sterimol/L: 12.0822 
 
 Surface and Volume Properties
  Accessible surface: 427.531  Positive charged surface: 320.594  Negative charged surface: 106.937  Volume: 257
  Hydrophobic surface: 386.046  Hydrophilic surface: 41.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.