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PUBCHEM-ZINC03200680

 MMsINC code: MMs03007509
Type: Ionized
Formula: C7H12NO4-
SMILES:   O=C([O-])C(CC([NH3+])C(=O)[O-])CC
InChI:   InChI=1/C7H13NO4/c1-2-4(6(9)10)3-5(8)7(11)12/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)/p-1/t4-,5+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.0076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.176 g/mol  logS: -0.57077  SlogP: -3.487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128502  Sterimol/B1: 2.53742  Sterimol/B2: 3.99341  Sterimol/B3: 4.07819
  Sterimol/B4: 4.09875  Sterimol/L: 11.5192 
 
 Surface and Volume Properties
  Accessible surface: 350.815  Positive charged surface: 211.576  Negative charged surface: 139.24  Volume: 156.875
  Hydrophobic surface: 140.151  Hydrophilic surface: 210.664
 
 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:


MMs03007508
PUBCHEM-ZINC03200680