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IBS-ZINC04025981

 MMsINC code: MMs01874843
Type: Ionized
Formula: C9H13O4-
SMILES:   O1C(=O)C(CC1C(=O)[O-])CCCC
InChI:   InChI=1/C9H14O4/c1-2-3-4-6-5-7(8(10)11)13-9(6)12/h6-7H,2-5H2,1H3,(H,10,11)/p-1/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=22.8144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.199 g/mol  logS: -2.23496  SlogP: -0.1418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657784  Sterimol/B1: 2.8377  Sterimol/B2: 2.9491  Sterimol/B3: 3.32625
  Sterimol/B4: 3.72191  Sterimol/L: 13.8837 
 
 Surface and Volume Properties
  Accessible surface: 390.985  Positive charged surface: 243.513  Negative charged surface: 147.472  Volume: 175
  Hydrophobic surface: 221.711  Hydrophilic surface: 169.274
 
 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:


MMs01874842
IBS-ZINC04025981