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NCID-ZINC01625066

 MMsINC code: MMs02271918
Type: Neutral
Formula: C13H14O2
SMILES:   O=C(C(=Cc1cc(ccc1)C)C(=O)C)C
InChI:   InChI=1/C13H14O2/c1-9-5-4-6-12(7-9)8-13(10(2)14)11(3)15/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.253 g/mol  logS: -3.02519  SlogP: 2.55642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0483494  Sterimol/B1: 1.98796  Sterimol/B2: 2.22593  Sterimol/B3: 3.82515
  Sterimol/B4: 6.65536  Sterimol/L: 12.3024 
 
 Surface and Volume Properties
  Accessible surface: 414.076  Positive charged surface: 222.073  Negative charged surface: 192.002  Volume: 209.625
  Hydrophobic surface: 343.109  Hydrophilic surface: 70.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.