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PUBCHEM-ZINC05833141

 MMsINC code: MMs03406577
Type: Ionized
Formula: C19H20NO3-
SMILES:   O=C(NC(CC(C)C)C(=O)[O-])c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H21NO3/c1-13(2)12-17(19(22)23)20-18(21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,20,21)(H,22,23)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.373 g/mol  logS: -5.7731  SlogP: 2.248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789178  Sterimol/B1: 2.27523  Sterimol/B2: 4.10425  Sterimol/B3: 4.23638
  Sterimol/B4: 7.02785  Sterimol/L: 17.2226 
 
 Surface and Volume Properties
  Accessible surface: 583.348  Positive charged surface: 325.733  Negative charged surface: 251.092  Volume: 315.375
  Hydrophobic surface: 440.029  Hydrophilic surface: 143.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03406576
PUBCHEM-ZINC05833141