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CHEMDIV-ZINC04313327

 MMsINC code: MMs00933436
Type: Ionized
Formula: C19H17N2O4-
SMILES:   O1c2c(cc(cc2)C)C2NC(=O)N(C1(C2)C)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C19H18N2O4/c1-11-6-7-16-14(8-11)15-10-19(2,25-16)21(18(24)20-15)13-5-3-4-12(9-13)17(22)23/h3-9,15H,10H2,1-2H3,(H,20,24)(H,22,23)/p-1/t15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.355 g/mol  logS: -4.72687  SlogP: 2.22362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164212  Sterimol/B1: 2.64572  Sterimol/B2: 3.9471  Sterimol/B3: 4.98364
  Sterimol/B4: 6.2094  Sterimol/L: 16.3766 
 
 Surface and Volume Properties
  Accessible surface: 550.645  Positive charged surface: 307.462  Negative charged surface: 243.182  Volume: 309.75
  Hydrophobic surface: 385.577  Hydrophilic surface: 165.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00933435
CHEMDIV-ZINC04313327