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CHEMBRIDGE-ZINC00943243

 MMsINC code: MMs00646592
Type: Neutral
Formula: C26H23NO3
SMILES:   O(CC(=O)NC(c1c2c(ccc1O)cccc2)c1ccccc1)c1cc(ccc1)C
InChI:   InChI=1/C26H23NO3/c1-18-8-7-12-21(16-18)30-17-24(29)27-26(20-10-3-2-4-11-20)25-22-13-6-5-9-19(22)14-15-23(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)=124.953 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: 0.130394  Sterimol/B1: 3.69383  Sterimol/B2: 4.33921  Sterimol/B3: 6.32212
  Sterimol/B4: 7.03342  Sterimol/L: 18.411 
 
 Surface and Volume Properties
  Accessible surface: 693.016  Positive charged surface: 386.626  Negative charged surface: 297.053  Volume: 393.625
  Hydrophobic surface: 628.509  Hydrophilic surface: 64.507
 
 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.