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PUBCHEM-ZINC02568188

 MMsINC code: MMs02902285
Type: Neutral
Formula: C9H16O3
SMILES:   O(C(=O)CC(=O)CCCCC)C
InChI:   InChI=1/C9H16O3/c1-3-4-5-6-8(10)7-9(11)12-2/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.96677  SlogP: 1.6989  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0273021  Sterimol/B1: 2.37504  Sterimol/B2: 2.37591  Sterimol/B3: 2.90601
  Sterimol/B4: 3.05807  Sterimol/L: 15.7847 
 
 Surface and Volume Properties
  Accessible surface: 414.505  Positive charged surface: 323.148  Negative charged surface: 91.3573  Volume: 182.875
  Hydrophobic surface: 325.376  Hydrophilic surface: 89.129
 
 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.