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PUBCHEM-ZINC05134599

 MMsINC code: MMs03209581
Type: Neutral
Formula: C8H12O3
SMILES:   O=C1CCCC1CCC(O)=O
InChI:   InChI=1/C8H12O3/c9-7-3-1-2-6(7)4-5-8(10)11/h6H,1-5H2,(H,10,11)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.75739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.181 g/mol  logS: -0.1922  SlogP: 1.2204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103438  Sterimol/B1: 3.08203  Sterimol/B2: 3.1145  Sterimol/B3: 3.21004
  Sterimol/B4: 4.17809  Sterimol/L: 11.5736 
 
 Surface and Volume Properties
  Accessible surface: 348.895  Positive charged surface: 235.827  Negative charged surface: 113.068  Volume: 151.625
  Hydrophobic surface: 213.281  Hydrophilic surface: 135.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03209582
PUBCHEM-ZINC05134599