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PUBCHEM-ZINC05747578

 MMsINC code: MMs03369381
Type: Neutral
Formula: C16H20ClNO
SMILES:   Clc1ccccc1\C=C\C(=O)NC1CC(CCC1)C
InChI:   InChI=1/C16H20ClNO/c1-12-5-4-7-14(11-12)18-16(19)10-9-13-6-2-3-8-15(13)17/h2-3,6,8-10,12,14H,4-5,7,11H2,1H3,(H,18,19)/b10-9+/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.795 g/mol  logS: -4.75748  SlogP: 4.0481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377003  Sterimol/B1: 2.38811  Sterimol/B2: 2.57396  Sterimol/B3: 4.08788
  Sterimol/B4: 6.18292  Sterimol/L: 17.0938 
 
 Surface and Volume Properties
  Accessible surface: 540.211  Positive charged surface: 316.865  Negative charged surface: 223.346  Volume: 278.875
  Hydrophobic surface: 473.788  Hydrophilic surface: 66.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.