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PUBCHEM-ZINC01532259

 MMsINC code: MMs02813549
Type: Ionized
Formula: C10H15O3-
SMILES:   O=C(CCC(C(C)=C)CC(=O)[O-])C
InChI:   InChI=1/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=16.0883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.227 g/mol  logS: -1.36116  SlogP: 0.6879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1812  Sterimol/B1: 2.05192  Sterimol/B2: 2.82315  Sterimol/B3: 4.96073
  Sterimol/B4: 5.4558  Sterimol/L: 12.7293 
 
 Surface and Volume Properties
  Accessible surface: 407.303  Positive charged surface: 231.098  Negative charged surface: 176.205  Volume: 192.875
  Hydrophobic surface: 255.464  Hydrophilic surface: 151.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02813548
PUBCHEM-ZINC01532259