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IBS-ZINC02726694

 MMsINC code: MMs01870074
Type: Ionized
Formula: C17H18N3O5-
SMILES:   O=C1N(CCCC(=O)N2CCCC2C(=O)[O-])C(=O)Nc2c1cccc2
InChI:   InChI=1/C17H19N3O5/c21-14(19-9-3-7-13(19)16(23)24)8-4-10-20-15(22)11-5-1-2-6-12(11)18-17(20)25/h1-2,5-6,13H,3-4,7-10H2,(H,18,25)(H,23,24)/p-1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.347 g/mol  logS: -2.79085  SlogP: 0.1954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598328  Sterimol/B1: 2.61669  Sterimol/B2: 4.01938  Sterimol/B3: 4.159
  Sterimol/B4: 6.1139  Sterimol/L: 17.8356 
 
 Surface and Volume Properties
  Accessible surface: 580.842  Positive charged surface: 351.03  Negative charged surface: 229.812  Volume: 308.25
  Hydrophobic surface: 375.582  Hydrophilic surface: 205.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01870073
IBS-ZINC02726694