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CHEMDIV-ZINC04116219

 MMsINC code: MMs00927638
Type: Ionized
Formula: C20H19N2O4-
SMILES:   O(C)c1ccc(N(C(=O)Cc2c3c(n(C)c2C(=O)[O-])cccc3)C)cc1
InChI:   InChI=1/C20H20N2O4/c1-21(13-8-10-14(26-3)11-9-13)18(23)12-16-15-6-4-5-7-17(15)22(2)19(16)20(24)25/h4-11H,12H2,1-3H3,(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.382 g/mol  logS: -3.92741  SlogP: 2.11507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962477  Sterimol/B1: 2.79017  Sterimol/B2: 4.21673  Sterimol/B3: 5.83771
  Sterimol/B4: 6.5646  Sterimol/L: 17.371 
 
 Surface and Volume Properties
  Accessible surface: 608.987  Positive charged surface: 388.322  Negative charged surface: 217.155  Volume: 336.75
  Hydrophobic surface: 506.207  Hydrophilic surface: 102.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00927637
CHEMDIV-ZINC04116219