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PUBCHEM-ZINC04650957

 MMsINC code: MMs03146260
Type: Neutral
Formula: C21H28ClNO2
SMILES:   Clc1ccccc1OC(C(=O)NC(C)C12CC3CC(C1)CC(C2)C3)C
InChI:   InChI=1/C21H28ClNO2/c1-13(25-19-6-4-3-5-18(19)22)20(24)23-14(2)21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,13-17H,7-12H2,1-2H3,(H,23,24)/t13-,14-,15-,16+,17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.913 g/mol  logS: -6.71426  SlogP: 4.8284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082181  Sterimol/B1: 2.73329  Sterimol/B2: 2.86638  Sterimol/B3: 4.87211
  Sterimol/B4: 5.87261  Sterimol/L: 17.0485 
 
 Surface and Volume Properties
  Accessible surface: 605.248  Positive charged surface: 380.139  Negative charged surface: 225.11  Volume: 349.75
  Hydrophobic surface: 538.852  Hydrophilic surface: 66.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.