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PUBCHEM-ZINC05850583

 MMsINC code: MMs03416507
Type: Ionized
Formula: C7H10NO4-
SMILES:   O=C([O-])C1CC(C[NH2+]C1)C(=O)[O-]
InChI:   InChI=1/C7H11NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-33.7724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.16 g/mol  logS: 0.29076  SlogP: -4.3143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304753  Sterimol/B1: 2.49203  Sterimol/B2: 2.94003  Sterimol/B3: 3.89285
  Sterimol/B4: 5.0152  Sterimol/L: 9.55362 
 
 Surface and Volume Properties
  Accessible surface: 324.084  Positive charged surface: 200.378  Negative charged surface: 123.706  Volume: 148
  Hydrophobic surface: 128.294  Hydrophilic surface: 195.79
 
 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:


MMs03416506
PUBCHEM-ZINC05850583