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PUBCHEM-ZINC02112905

 MMsINC code: MMs02873290
Type: Neutral
Formula: C26H28ClNO2
SMILES:   Clc1ccccc1OCc1ccc(cc1)C(=O)NC(CC)c1ccc(cc1)C(C)C
InChI:   InChI=1/C26H28ClNO2/c1-4-24(21-15-13-20(14-16-21)18(2)3)28-26(29)22-11-9-19(10-12-22)17-30-25-8-6-5-7-23(25)27/h5-16,18,24H,4,17H2,1-3H3,(H,28,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.968 g/mol  logS: -7.88482  SlogP: 7.2854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469711  Sterimol/B1: 2.10788  Sterimol/B2: 3.84761  Sterimol/B3: 4.47624
  Sterimol/B4: 9.62707  Sterimol/L: 21.3962 
 
 Surface and Volume Properties
  Accessible surface: 756.814  Positive charged surface: 429.53  Negative charged surface: 327.284  Volume: 421.875
  Hydrophobic surface: 670.836  Hydrophilic surface: 85.978
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.