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NCID-ZINC01600633

 MMsINC code: MMs02253732
Type: Neutral
Formula: C15H16ClNO2
SMILES:   Clc1cc(NC(OC2(CCCCC2)C#C)=O)ccc1
InChI:   InChI=1/C15H16ClNO2/c1-2-15(9-4-3-5-10-15)19-14(18)17-13-8-6-7-12(16)11-13/h1,6-8,11H,3-5,9-10H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.751 g/mol  logS: -4.78787  SlogP: 4.22461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918916  Sterimol/B1: 2.077  Sterimol/B2: 2.44392  Sterimol/B3: 5.58963
  Sterimol/B4: 6.01153  Sterimol/L: 15.3096 
 
 Surface and Volume Properties
  Accessible surface: 509.487  Positive charged surface: 279.044  Negative charged surface: 230.443  Volume: 263.75
  Hydrophobic surface: 466.765  Hydrophilic surface: 42.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.