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PUBCHEM-ZINC04213529

 MMsINC code: MMs03101796
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-/m1/s1

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Potential Energy
Epot(MMFF94)=22.9373 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: 0.0977949  Sterimol/B1: 2.24029  Sterimol/B2: 2.51574  Sterimol/B3: 4.71659
  Sterimol/B4: 7.75375  Sterimol/L: 14.3724 
 
 Surface and Volume Properties
  Accessible surface: 501.766  Positive charged surface: 290.137  Negative charged surface: 211.629  Volume: 246.25
  Hydrophobic surface: 233.805  Hydrophilic surface: 267.961
 
 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:


MMs03101795
PUBCHEM-ZINC04213529