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VITASM-ZINC04681107

 MMsINC code: MMs03956285
Type: Ionized
Formula: C7H12NO4-
SMILES:   O(CCNC(=O)CCC(=O)[O-])C
InChI:   InChI=1/C7H13NO4/c1-12-5-4-8-6(9)2-3-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.23061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.176 g/mol  logS: 0.07412  SlogP: -1.7209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673291  Sterimol/B1: 2.38565  Sterimol/B2: 2.80729  Sterimol/B3: 3.24338
  Sterimol/B4: 4.89456  Sterimol/L: 13.8181 
 
 Surface and Volume Properties
  Accessible surface: 389.098  Positive charged surface: 278.977  Negative charged surface: 110.121  Volume: 165.25
  Hydrophobic surface: 235.498  Hydrophilic surface: 153.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03956284
VITASM-ZINC04681107