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PUBCHEM-ZINC04097500

 MMsINC code: MMs03090454
Type: Ionized
Formula: C12H17N2O5-
SMILES:   O=C(NC(CC1CC1=C)C(=O)[O-])CCC([NH3+])C(=O)[O-]
InChI:   InChI=1/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=37.4378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.277 g/mol  logS: -1.14808  SlogP: -3.6721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771048  Sterimol/B1: 2.14863  Sterimol/B2: 2.32808  Sterimol/B3: 4.24939
  Sterimol/B4: 8.1819  Sterimol/L: 14.6079 
 
 Surface and Volume Properties
  Accessible surface: 499.225  Positive charged surface: 281.321  Negative charged surface: 217.904  Volume: 250.5
  Hydrophobic surface: 209.281  Hydrophilic surface: 289.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03090453
PUBCHEM-ZINC04097500