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PUBCHEM-ZINC02979461

 MMsINC code: MMs02972498
Type: Neutral
Formula: C26H23NO3
SMILES:   O(CC(=O)NC(c1c2c(ccc1O)cccc2)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C26H23NO3/c1-18-11-13-20(14-12-18)26(27-24(29)17-30-21-8-3-2-4-9-21)25-22-10-6-5-7-19(22)15-16-23(25)28/h2-16,26,28H,17H2,1H3,(H,27,29)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.474 g/mol  logS: -7.13348  SlogP: 5.23392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128301  Sterimol/B1: 2.33868  Sterimol/B2: 4.06055  Sterimol/B3: 5.55519
  Sterimol/B4: 11.3674  Sterimol/L: 17.5108 
 
 Surface and Volume Properties
  Accessible surface: 688.198  Positive charged surface: 382.169  Negative charged surface: 298.086  Volume: 394
  Hydrophobic surface: 627.171  Hydrophilic surface: 61.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.