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NCID-ZINC01563609

 MMsINC code: MMs02225386
Type: Ionized
Formula: C9H15O3-
SMILES:   OCCCCCC\C=C\C(=O)[O-]
InChI:   InChI=1/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h5,7,10H,1-4,6,8H2,(H,11,12)/p-1/b7-5+

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Potential Energy
Epot(MMFF94)=5.1146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.216 g/mol  logS: -1.77946  SlogP: 0.2353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511158  Sterimol/B1: 2.55566  Sterimol/B2: 2.74654  Sterimol/B3: 3.48766
  Sterimol/B4: 3.74583  Sterimol/L: 15.4238 
 
 Surface and Volume Properties
  Accessible surface: 422.055  Positive charged surface: 281.069  Negative charged surface: 140.986  Volume: 181.125
  Hydrophobic surface: 245.927  Hydrophilic surface: 176.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02225384
NCID-ZINC01563609