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PUBCHEM-ZINC05648690

 MMsINC code: MMs03335110
Type: Neutral
Formula: C9H16O4
SMILES:   O(C(CCC)CC(OC)=O)C(=O)C
InChI:   InChI=1/C9H16O4/c1-4-5-8(13-7(2)10)6-9(11)12-3/h8H,4-6H2,1-3H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=15.0784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -1.34036  SlogP: 1.2813  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0711128  Sterimol/B1: 2.54493  Sterimol/B2: 3.03832  Sterimol/B3: 3.06091
  Sterimol/B4: 6.61955  Sterimol/L: 13.3295 
 
 Surface and Volume Properties
  Accessible surface: 421.244  Positive charged surface: 312.652  Negative charged surface: 108.592  Volume: 191.25
  Hydrophobic surface: 336.523  Hydrophilic surface: 84.721
 
 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.