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PUBCHEM-ZINC03640260

 MMsINC code: MMs03030962
Type: Neutral
Formula: C16H22ClNO2
SMILES:   Clc1ccc(cc1)C(O)(CC=C)CCN1CCOCC1
InChI:   InChI=1/C16H22ClNO2/c1-2-7-16(19,14-3-5-15(17)6-4-14)8-9-18-10-12-20-13-11-18/h2-6,19H,1,7-13H2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.81 g/mol  logS: -2.97293  SlogP: 3.1375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147742  Sterimol/B1: 2.41303  Sterimol/B2: 2.86366  Sterimol/B3: 4.49122
  Sterimol/B4: 10.4188  Sterimol/L: 12.9271 
 
 Surface and Volume Properties
  Accessible surface: 539.692  Positive charged surface: 350.166  Negative charged surface: 189.526  Volume: 293.125
  Hydrophobic surface: 460.952  Hydrophilic surface: 78.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03030963
PUBCHEM-ZINC03640260