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NCID-ZINC01729723

 MMsINC code: MMs02352880
Type: Ionized
Formula: C7H10NO4-
SMILES:   O=C([O-])C1CCC([NH2+]C1)C(=O)[O-]
InChI:   InChI=1/C7H11NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=4.78764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.16 g/mol  logS: -0.15453  SlogP: -4.1718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264759  Sterimol/B1: 2.47329  Sterimol/B2: 3.22861  Sterimol/B3: 3.25317
  Sterimol/B4: 4.88466  Sterimol/L: 9.78854 
 
 Surface and Volume Properties
  Accessible surface: 329.363  Positive charged surface: 194.453  Negative charged surface: 134.91  Volume: 150
  Hydrophobic surface: 132.395  Hydrophilic surface: 196.968
 
 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:


MMs02352879
NCID-ZINC01729723