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IBS-ZINC06623674

 MMsINC code: MMs01957530
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0415 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: 0.0527256  Sterimol/B1: 3.1074  Sterimol/B2: 3.11846  Sterimol/B3: 4.1648
  Sterimol/B4: 5.94628  Sterimol/L: 18.0494 
 
 Surface and Volume Properties
  Accessible surface: 583.809  Positive charged surface: 353.087  Negative charged surface: 230.722  Volume: 311.25
  Hydrophobic surface: 378.845  Hydrophilic surface: 204.964
 
 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:


MMs01957529
IBS-ZINC06623674