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IBS-ZINC05100884

 MMsINC code: MMs01922783
Type: Neutral
Formula: C17H20ClNO3
SMILES:   Clc1cc2c(OC(=O)C(C)=C2C)c(CN2CCCCC2)c1O
InChI:   InChI=1/C17H20ClNO3/c1-10-11(2)17(21)22-16-12(10)8-14(18)15(20)13(16)9-19-6-4-3-5-7-19/h8,20H,3-7,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.804 g/mol  logS: -4.11629  SlogP: 4.0103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104222  Sterimol/B1: 2.95857  Sterimol/B2: 4.27592  Sterimol/B3: 4.78379
  Sterimol/B4: 6.38508  Sterimol/L: 13.8097 
 
 Surface and Volume Properties
  Accessible surface: 534.789  Positive charged surface: 337.514  Negative charged surface: 197.276  Volume: 297.125
  Hydrophobic surface: 449.483  Hydrophilic surface: 85.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01922784
IBS-ZINC05100884