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PUBCHEM-ZINC02042341

 MMsINC code: MMs02863518
Type: Neutral
Formula: C9H18O3
SMILES:   O(C(=O)C(C)C)CCC(OC)C
InChI:   InChI=1/C9H18O3/c1-7(2)9(10)12-6-5-8(3)11-4/h7-8H,5-6H2,1-4H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=17.3585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -1.08123  SlogP: 1.6106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641417  Sterimol/B1: 2.29243  Sterimol/B2: 2.5609  Sterimol/B3: 3.93738
  Sterimol/B4: 4.74311  Sterimol/L: 13.2938 
 
 Surface and Volume Properties
  Accessible surface: 424.643  Positive charged surface: 328.328  Negative charged surface: 96.3148  Volume: 190.625
  Hydrophobic surface: 325.322  Hydrophilic surface: 99.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.