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NCID-ZINC05811188

MMsINC code: MMs02500629

Type: Neutral
Formula: C17H16O2
SMILES:   OC1C2CC3(C(C1)c1c(C=C3)cccc1)C=CC2=O
InChI:   InChI=1/C17H16O2/c18-15-6-8-17-7-5-11-3-1-2-4-12(11)14(17)9-16(19)13(15)10-17/h1-8,13-14,16,19H,9-10H2/t13-,14-,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.2917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.313 g/mol  logS: -2.95951  SlogP: 2.6932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.190506  Sterimol/B1: 3.67424  Sterimol/B2: 3.68703  Sterimol/B3: 4.24596
  Sterimol/B4: 5.40577  Sterimol/L: 12.2201 
 
 Surface and Volume Properties
  Accessible surface: 438.765  Positive charged surface: 267.325  Negative charged surface: 171.439  Volume: 245
  Hydrophobic surface: 336.1  Hydrophilic surface: 102.665
 
 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.