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KEYORGANICS-ZINC01405422

 MMsINC code: MMs02109033
Type: Neutral
Formula: C11H16O2
SMILES:   O(CC(CC)C)c1ccc(O)cc1
InChI:   InChI=1/C11H16O2/c1-3-9(2)8-13-11-6-4-10(12)5-7-11/h4-7,9,12H,3,8H2,1-2H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -2.31928  SlogP: 2.8171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436469  Sterimol/B1: 2.50553  Sterimol/B2: 3.30089  Sterimol/B3: 3.7248
  Sterimol/B4: 4.25301  Sterimol/L: 14.0653 
 
 Surface and Volume Properties
  Accessible surface: 416.019  Positive charged surface: 280.035  Negative charged surface: 135.983  Volume: 193.75
  Hydrophobic surface: 319.247  Hydrophilic surface: 96.772
 
 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.