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IBS-ZINC02148291

 MMsINC code: MMs01795403
Type: Neutral
Formula: C20H18N2O4
SMILES:   O1C(N2C(CCC2=O)C(=O)Nc2cc(ccc2)C)c2c(cccc2)C1=O
InChI:   InChI=1/C20H18N2O4/c1-12-5-4-6-13(11-12)21-18(24)16-9-10-17(23)22(16)19-14-7-2-3-8-15(14)20(25)26-19/h2-8,11,16,19H,9-10H2,1H3,(H,21,24)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.374 g/mol  logS: -4.5392  SlogP: 2.88922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726693  Sterimol/B1: 3.67493  Sterimol/B2: 3.75845  Sterimol/B3: 4.36019
  Sterimol/B4: 6.51758  Sterimol/L: 17.3456 
 
 Surface and Volume Properties
  Accessible surface: 581.516  Positive charged surface: 331.055  Negative charged surface: 250.461  Volume: 325.875
  Hydrophobic surface: 466.986  Hydrophilic surface: 114.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.