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PUBCHEM-ZINC05113051

 MMsINC code: MMs03201442
Type: Ionized
Formula: C12H17O3-
SMILES:   O=CCCCCCC\C=C\C=C\C(=O)[O-]
InChI:   InChI=1/C12H18O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h4,6,8,10-11H,1-3,5,7,9H2,(H,14,15)/p-1/b6-4+,10-8+

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Potential Energy
Epot(MMFF94)=2.92727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.265 g/mol  logS: -3.34264  SlogP: 1.3882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0404599  Sterimol/B1: 3.00002  Sterimol/B2: 3.01045  Sterimol/B3: 3.19745
  Sterimol/B4: 3.95583  Sterimol/L: 18.5557 
 
 Surface and Volume Properties
  Accessible surface: 502.879  Positive charged surface: 310.001  Negative charged surface: 192.878  Volume: 224.625
  Hydrophobic surface: 312.024  Hydrophilic surface: 190.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03201441
PUBCHEM-ZINC05113051