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PUBCHEM-ZINC06420948

 MMsINC code: MMs03723038
Type: Ionized
Formula: C17H18N3O4-
SMILES:   O=C1N(C)C(=O)NC(N2CCCC2)=C1Cc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C17H19N3O4/c1-19-15(21)13(10-11-4-6-12(7-5-11)16(22)23)14(18-17(19)24)20-8-2-3-9-20/h4-7H,2-3,8-10H2,1H3,(H,18,24)(H,22,23)/p-1

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Potential Energy
Epot(MMFF94)=8.75473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.348 g/mol  logS: -3.1809  SlogP: 0.08157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222517  Sterimol/B1: 2.21848  Sterimol/B2: 3.29307  Sterimol/B3: 4.66464
  Sterimol/B4: 10.1468  Sterimol/L: 13.4928 
 
 Surface and Volume Properties
  Accessible surface: 535.184  Positive charged surface: 341.591  Negative charged surface: 193.593  Volume: 305.125
  Hydrophobic surface: 348.345  Hydrophilic surface: 186.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03723037
PUBCHEM-ZINC06420948