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CHEMDIV-ZINC02940016

 MMsINC code: MMs00895121
Type: Neutral
Formula: C26H23NO3
SMILES:   O1C(C(=O)NC(Cc2ccccc2)CC)=C(c2c(cccc2)C1=O)c1ccccc1
InChI:   InChI=1/C26H23NO3/c1-2-20(17-18-11-5-3-6-12-18)27-25(28)24-23(19-13-7-4-8-14-19)21-15-9-10-16-22(21)26(29)30-24/h3-16,20H,2,17H2,1H3,(H,27,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.474 g/mol  logS: -7.089  SlogP: 4.57116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239336  Sterimol/B1: 2.52821  Sterimol/B2: 3.50029  Sterimol/B3: 6.93381
  Sterimol/B4: 8.06212  Sterimol/L: 14.7199 
 
 Surface and Volume Properties
  Accessible surface: 663.827  Positive charged surface: 398.512  Negative charged surface: 265.315  Volume: 391.75
  Hydrophobic surface: 589.388  Hydrophilic surface: 74.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.