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NCID-ZINC01628085

 MMsINC code: MMs02273908
Type: Ionized
Formula: C7H12NO4-
SMILES:   O=C([O-])CC([NH3+])CCCC(=O)[O-]
InChI:   InChI=1/C7H13NO4/c8-5(4-7(11)12)2-1-3-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/p-1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-40.5882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.176 g/mol  logS: 0.06253  SlogP: -3.3429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712925  Sterimol/B1: 2.65205  Sterimol/B2: 2.9569  Sterimol/B3: 3.16686
  Sterimol/B4: 3.55204  Sterimol/L: 13.2452 
 
 Surface and Volume Properties
  Accessible surface: 363.608  Positive charged surface: 218.32  Negative charged surface: 145.287  Volume: 159
  Hydrophobic surface: 132.238  Hydrophilic surface: 231.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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:


MMs02273907
NCID-ZINC01628085