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PUBCHEM-ZINC05513439

 MMsINC code: MMs03293295
Type: Neutral
Formula: C9H14O2
SMILES:   O1C(C=CC1=O)CCCCC
InChI:   InChI=1/C9H14O2/c1-2-3-4-5-8-6-7-9(10)11-8/h6-8H,2-5H2,1H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.69043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -2.72801  SlogP: 2.0483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068479  Sterimol/B1: 2.53465  Sterimol/B2: 3.52571  Sterimol/B3: 3.55553
  Sterimol/B4: 4.0476  Sterimol/L: 13.0483 
 
 Surface and Volume Properties
  Accessible surface: 375.115  Positive charged surface: 250.914  Negative charged surface: 124.2  Volume: 164.125
  Hydrophobic surface: 266.336  Hydrophilic surface: 108.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.