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NCID-ZINC05120896

 MMsINC code: MMs02443103
Type: Neutral
Formula: C23H19NO4
SMILES:   Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1Cc1ccc(N(C)C)cc1
InChI:   InChI=1/C23H19NO4/c1-24(2)15-9-7-13(8-10-15)11-14-12-18(25)19-20(21(14)26)23(28)17-6-4-3-5-16(17)22(19)27/h3-10,12,25-26H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.408 g/mol  logS: -4.89144  SlogP: 3.52997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11253  Sterimol/B1: 2.28576  Sterimol/B2: 4.38484  Sterimol/B3: 5.45988
  Sterimol/B4: 6.36173  Sterimol/L: 17.4811 
 
 Surface and Volume Properties
  Accessible surface: 616.911  Positive charged surface: 416.432  Negative charged surface: 200.479  Volume: 351.375
  Hydrophobic surface: 487.589  Hydrophilic surface: 129.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.