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ASINEX-ZINC00895278

 MMsINC code: MMs00211088
Type: Neutral
Formula: C29H33NO4
SMILES:   O(C)c1cc(ccc1OC)C1(CCCC1)CNC(=O)CC(c1ccccc1O)c1ccccc1
InChI:   InChI=1/C29H33NO4/c1-33-26-15-14-22(18-27(26)34-2)29(16-8-9-17-29)20-30-28(32)19-24(21-10-4-3-5-11-21)23-12-6-7-13-25(23)31/h3-7,10-15,18,24,31H,8-9,16-17,19-20H2,1-2H3,(H,30,32)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.586 g/mol  logS: -6.01698  SlogP: 5.5596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190073  Sterimol/B1: 2.50532  Sterimol/B2: 5.37781  Sterimol/B3: 5.75665
  Sterimol/B4: 10.6231  Sterimol/L: 17.5069 
 
 Surface and Volume Properties
  Accessible surface: 757.957  Positive charged surface: 533.134  Negative charged surface: 224.822  Volume: 464.625
  Hydrophobic surface: 688.211  Hydrophilic surface: 69.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.