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IBS-ZINC02199808

 MMsINC code: MMs01800085
Type: Ionized
Formula: C18H20N3O5-
SMILES:   O=C1N(CC2CCC(CC2)C(=O)NCC(=O)[O-])C(=O)Nc2c1cccc2
InChI:   InChI=1/C18H21N3O5/c22-15(23)9-19-16(24)12-7-5-11(6-8-12)10-21-17(25)13-3-1-2-4-14(13)20-18(21)26/h1-4,11-12H,5-10H2,(H,19,24)(H,20,26)(H,22,23)/p-1/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.374 g/mol  logS: -3.0495  SlogP: 0.3468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853469  Sterimol/B1: 2.71315  Sterimol/B2: 4.83467  Sterimol/B3: 4.8924
  Sterimol/B4: 5.62937  Sterimol/L: 16.3893 
 
 Surface and Volume Properties
  Accessible surface: 590.061  Positive charged surface: 357.788  Negative charged surface: 232.273  Volume: 325.125
  Hydrophobic surface: 378.746  Hydrophilic surface: 211.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01800084
IBS-ZINC02199808