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PUBCHEM-ZINC06251819

 MMsINC code: MMs03639235
Type: Neutral
Formula: C21H28ClNO2
SMILES:   Clc1cc(OC(C(=O)NC(C)C23CC4CC(C2)CC(C3)C4)C)ccc1
InChI:   InChI=1/C21H28ClNO2/c1-13(25-19-5-3-4-18(22)9-19)20(24)23-14(2)21-10-15-6-16(11-21)8-17(7-15)12-21/h3-5,9,13-17H,6-8,10-12H2,1-2H3,(H,23,24)/t13-,14+,15-,16+,17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1876 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: 0.0938999  Sterimol/B1: 2.13378  Sterimol/B2: 3.93664  Sterimol/B3: 5.76523
  Sterimol/B4: 6.12223  Sterimol/L: 16.7084 
 
 Surface and Volume Properties
  Accessible surface: 607.712  Positive charged surface: 375.864  Negative charged surface: 231.849  Volume: 351.25
  Hydrophobic surface: 538.164  Hydrophilic surface: 69.548
 
 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.