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NCID-ZINC01848355

 MMsINC code: MMs02371322
Type: Ionized
Formula: C18H21N2O5-
SMILES:   O=C1N(C(C(C)C)C(=O)NC(C(C)C)C(=O)[O-])C(=O)c2c1cccc2
InChI:   InChI=1/C18H22N2O5/c1-9(2)13(18(24)25)19-15(21)14(10(3)4)20-16(22)11-7-5-6-8-12(11)17(20)23/h5-10,13-14H,1-4H3,(H,19,21)(H,24,25)/p-1/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.375 g/mol  logS: -3.82509  SlogP: 0.1979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142458  Sterimol/B1: 2.10247  Sterimol/B2: 4.65073  Sterimol/B3: 6.37
  Sterimol/B4: 6.41319  Sterimol/L: 15.2197 
 
 Surface and Volume Properties
  Accessible surface: 568.565  Positive charged surface: 310.017  Negative charged surface: 258.548  Volume: 326
  Hydrophobic surface: 353.522  Hydrophilic surface: 215.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02371321
NCID-ZINC01848355