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NCID-ZINC01681606

 MMsINC code: MMs02315480
Type: Ionized
Formula: C7H12NO4-
SMILES:   O=C([O-])C([NH3+])(C(CC(=O)[O-])C)C
InChI:   InChI=1/C7H13NO4/c1-4(3-5(9)10)7(2,8)6(11)12/h4H,3,8H2,1-2H3,(H,9,10)(H,11,12)/p-1/t4-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.176 g/mol  logS: -0.38276  SlogP: -3.487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330355  Sterimol/B1: 2.28153  Sterimol/B2: 2.95284  Sterimol/B3: 4.27144
  Sterimol/B4: 5.78671  Sterimol/L: 10.1711 
 
 Surface and Volume Properties
  Accessible surface: 340.437  Positive charged surface: 179.835  Negative charged surface: 160.602  Volume: 158
  Hydrophobic surface: 109.777  Hydrophilic surface: 230.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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:


MMs02315479
NCID-ZINC01681606