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PUBCHEM-ZINC05820904

 MMsINC code: MMs03399916
Type: Neutral
Formula: C9H16O3
SMILES:   O1C(C(O)CCCCC)C1C=O
InChI:   InChI=1/C9H16O3/c1-2-3-4-5-7(11)9-8(6-10)12-9/h6-9,11H,2-5H2,1H3/t7-,8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=15.8083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.78667  SlogP: 0.8939  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0565957  Sterimol/B1: 2.39196  Sterimol/B2: 2.90749  Sterimol/B3: 3.30542
  Sterimol/B4: 3.58657  Sterimol/L: 15.0997 
 
 Surface and Volume Properties
  Accessible surface: 406.689  Positive charged surface: 289.277  Negative charged surface: 117.412  Volume: 180.75
  Hydrophobic surface: 260.107  Hydrophilic surface: 146.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.