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NCID-ZINC01693565

 MMsINC code: MMs02325060
Type: Ionized
Formula: C9H17O3-
SMILES:   OC(C(CCCC)CC)C(=O)[O-]
InChI:   InChI=1/C9H18O3/c1-3-5-6-7(4-2)8(10)9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)/p-1/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=24.7829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.232 g/mol  logS: -2.43592  SlogP: 0.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116977  Sterimol/B1: 3.30796  Sterimol/B2: 3.61128  Sterimol/B3: 4.32811
  Sterimol/B4: 5.37861  Sterimol/L: 11.4011 
 
 Surface and Volume Properties
  Accessible surface: 397.234  Positive charged surface: 261.84  Negative charged surface: 135.394  Volume: 183.625
  Hydrophobic surface: 242.48  Hydrophilic surface: 154.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02325059
NCID-ZINC01693565