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PUBCHEM-ZINC05134410

 MMsINC code: MMs03209370
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.7508 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: 0.103443  Sterimol/B1: 3.0836  Sterimol/B2: 3.11339  Sterimol/B3: 3.20999
  Sterimol/B4: 4.17791  Sterimol/L: 11.5732 
 
 Surface and Volume Properties
  Accessible surface: 347.539  Positive charged surface: 233.987  Negative charged surface: 113.552  Volume: 151.625
  Hydrophobic surface: 211.978  Hydrophilic surface: 135.561
 
 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


MMs03209371
PUBCHEM-ZINC05134410