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PUBCHEM-ZINC05760838

 MMsINC code: MMs03374089
Type: Neutral
Formula: C9H14O2
SMILES:   O(C(C)C)C1=CC(=O)CCC1
InChI:   InChI=1/C9H14O2/c1-7(2)11-9-5-3-4-8(10)6-9/h6-7H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -1.28299  SlogP: 2.0483  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11158  Sterimol/B1: 2.23743  Sterimol/B2: 2.89734  Sterimol/B3: 3.79115
  Sterimol/B4: 5.16049  Sterimol/L: 10.8378 
 
 Surface and Volume Properties
  Accessible surface: 363.224  Positive charged surface: 242.182  Negative charged surface: 121.041  Volume: 162.875
  Hydrophobic surface: 269.423  Hydrophilic surface: 93.801
 
 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.