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CHEMDIV-ZINC04972046

 MMsINC code: MMs00976766
Type: Neutral
Formula: C26H21NO3
SMILES:   O1C(C(=O)NC2CCCc3c2cccc3)=C(c2c(cccc2)C1=O)c1ccccc1
InChI:   InChI=1/C26H21NO3/c28-25(27-22-16-8-12-17-9-4-5-13-19(17)22)24-23(18-10-2-1-3-11-18)20-14-6-7-15-21(20)26(29)30-24/h1-7,9-11,13-15,22H,8,12,16H2,(H,27,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.458 g/mol  logS: -7.39941  SlogP: 4.72296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15095  Sterimol/B1: 2.55833  Sterimol/B2: 3.51872  Sterimol/B3: 5.90337
  Sterimol/B4: 9.59526  Sterimol/L: 16.2655 
 
 Surface and Volume Properties
  Accessible surface: 652.124  Positive charged surface: 387.207  Negative charged surface: 264.917  Volume: 381.75
  Hydrophobic surface: 580.209  Hydrophilic surface: 71.915
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.