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PUBCHEM-ZINC02765317

 MMsINC code: MMs02920011
Type: Neutral
Formula: C26H28ClNO2
SMILES:   Clc1ccc(OCc2cc(ccc2)C(=O)NC(CC)c2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C26H28ClNO2/c1-4-25(21-10-8-20(9-11-21)18(2)3)28-26(29)22-7-5-6-19(16-22)17-30-24-14-12-23(27)13-15-24/h5-16,18,25H,4,17H2,1-3H3,(H,28,29)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.081 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: 0.0365278  Sterimol/B1: 2.28748  Sterimol/B2: 2.95497  Sterimol/B3: 4.24463
  Sterimol/B4: 8.19884  Sterimol/L: 23.9181 
 
 Surface and Volume Properties
  Accessible surface: 760.539  Positive charged surface: 425.691  Negative charged surface: 334.849  Volume: 424.375
  Hydrophobic surface: 668.178  Hydrophilic surface: 92.361
 
 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.