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NCID-ZINC05409973

 MMsINC code: MMs02459813
Type: Ionized
Formula: C9H13O4-
SMILES:   O(C(=O)C1CC(CCC1)C(=O)[O-])C
InChI:   InChI=1/C9H14O4/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/p-1/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=14.3566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.199 g/mol  logS: -1.03733  SlogP: -0.2843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147605  Sterimol/B1: 3.04865  Sterimol/B2: 3.5832  Sterimol/B3: 3.96415
  Sterimol/B4: 4.14978  Sterimol/L: 11.5222 
 
 Surface and Volume Properties
  Accessible surface: 372.536  Positive charged surface: 260.814  Negative charged surface: 111.722  Volume: 173.5
  Hydrophobic surface: 261.249  Hydrophilic surface: 111.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02459812
NCID-ZINC05409973