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NCID-ZINC01587762

 MMsINC code: MMs02243472
Type: Ionized
Formula: C7H12NO4-
SMILES:   O=C([O-])C[NH+](C(C)C)CC(=O)[O-]
InChI:   InChI=1/C7H13NO4/c1-5(2)8(3-6(9)10)4-7(11)12/h5H,3-4H2,1-2H3,(H,9,10)(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.176 g/mol  logS: -0.63104  SlogP: -4.2205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.476867  Sterimol/B1: 2.08317  Sterimol/B2: 2.50786  Sterimol/B3: 4.77027
  Sterimol/B4: 7.0983  Sterimol/L: 9.519 
 
 Surface and Volume Properties
  Accessible surface: 356.081  Positive charged surface: 190.225  Negative charged surface: 165.855  Volume: 162.5
  Hydrophobic surface: 141.419  Hydrophilic surface: 214.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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:


MMs02243471
NCID-ZINC01587762