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PUBCHEM-ZINC03870320

 MMsINC code: MMs03079468
Type: Ionized
Formula: C7H10NO4-
SMILES:   O=C([O-])C1CCC[NH2+]C1C(=O)[O-]
InChI:   InChI=1/C7H11NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=12.6207 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: 0.273565  Sterimol/B1: 2.59162  Sterimol/B2: 3.14702  Sterimol/B3: 3.7954
  Sterimol/B4: 4.97704  Sterimol/L: 8.93126 
 
 Surface and Volume Properties
  Accessible surface: 330.214  Positive charged surface: 192.409  Negative charged surface: 137.805  Volume: 149.375
  Hydrophobic surface: 141.613  Hydrophilic surface: 188.601
 
 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:


MMs03079467
PUBCHEM-ZINC03870320