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PUBCHEM-ZINC03623514

 MMsINC code: MMs03025063
Type: Ionized
Formula: C9H13O5-
SMILES:   O1CC1COC(=O)CCCCC(=O)[O-]
InChI:   InChI=1/C9H14O5/c10-8(11)3-1-2-4-9(12)14-6-7-5-13-7/h7H,1-6H2,(H,10,11)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=9.80173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.198 g/mol  logS: -0.71386  SlogP: -0.7613  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0267843  Sterimol/B1: 2.60355  Sterimol/B2: 2.83046  Sterimol/B3: 3.33722
  Sterimol/B4: 3.66918  Sterimol/L: 16.3902 
 
 Surface and Volume Properties
  Accessible surface: 435.181  Positive charged surface: 258.007  Negative charged surface: 177.174  Volume: 187.5
  Hydrophobic surface: 264.22  Hydrophilic surface: 170.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03025062
PUBCHEM-ZINC03623514