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KEYORGANICS-ZINC01383720

 MMsINC code: MMs02094847
Type: Neutral
Formula: C25H23NO4
SMILES:   O(C)c1cc(ccc1)C(OCC(N1Cc2c(cccc2)C1=O)Cc1ccccc1)=O
InChI:   InChI=1/C25H23NO4/c1-29-22-12-7-11-19(15-22)25(28)30-17-21(14-18-8-3-2-4-9-18)26-16-20-10-5-6-13-23(20)24(26)27/h2-13,15,21H,14,16-17H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -5.60324  SlogP: 4.38567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950115  Sterimol/B1: 3.9959  Sterimol/B2: 4.34722  Sterimol/B3: 5.10706
  Sterimol/B4: 7.13179  Sterimol/L: 19.081 
 
 Surface and Volume Properties
  Accessible surface: 688.716  Positive charged surface: 415.525  Negative charged surface: 273.191  Volume: 394.75
  Hydrophobic surface: 616.688  Hydrophilic surface: 72.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.