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PUBCHEM-ZINC02019243

 MMsINC code: MMs02854906
Type: Ionized
Formula: C8H15O3-
SMILES:   OC(CCCCC)CC(=O)[O-]
InChI:   InChI=1/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-8.83716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.205 g/mol  logS: -1.60085  SlogP: 0.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514241  Sterimol/B1: 2.63461  Sterimol/B2: 2.78628  Sterimol/B3: 2.87475
  Sterimol/B4: 3.3471  Sterimol/L: 13.9321 
 
 Surface and Volume Properties
  Accessible surface: 381.015  Positive charged surface: 257.471  Negative charged surface: 123.544  Volume: 166.625
  Hydrophobic surface: 239.017  Hydrophilic surface: 141.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02854905
PUBCHEM-ZINC02019243