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IFLAB-ZINC02452007

 MMsINC code: MMs01988730
Type: Ionized
Formula: C12H16NO4-
SMILES:   O=C1N(CCCC(=O)[O-])C(=O)C2C1CCCC2
InChI:   InChI=1/C12H17NO4/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(13)17/h8-9H,1-7H2,(H,14,15)/p-1/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=4.93451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.263 g/mol  logS: -1.62903  SlogP: -0.3083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847118  Sterimol/B1: 3.34804  Sterimol/B2: 3.37018  Sterimol/B3: 3.83217
  Sterimol/B4: 4.75019  Sterimol/L: 14.6249 
 
 Surface and Volume Properties
  Accessible surface: 445.439  Positive charged surface: 288.526  Negative charged surface: 156.913  Volume: 221
  Hydrophobic surface: 279.258  Hydrophilic surface: 166.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs01988729
IFLAB-ZINC02452007