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ASINEX-ZINC00461621

 MMsINC code: MMs00135718
Type: Neutral
Formula: C21H15NO4
SMILES:   Oc1cc(C)c(N2C(=O)c3c4c(cccc4c(cc3)C(=O)C)C2=O)cc1
InChI:   InChI=1/C21H15NO4/c1-11-10-13(24)6-9-18(11)22-20(25)16-5-3-4-15-14(12(2)23)7-8-17(19(15)16)21(22)26/h3-10,24H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.354 g/mol  logS: -5.74726  SlogP: 3.85702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782422  Sterimol/B1: 2.23358  Sterimol/B2: 4.17475  Sterimol/B3: 5.7825
  Sterimol/B4: 6.22862  Sterimol/L: 16.8846 
 
 Surface and Volume Properties
  Accessible surface: 552.794  Positive charged surface: 290.241  Negative charged surface: 252.329  Volume: 315
  Hydrophobic surface: 420.253  Hydrophilic surface: 132.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.