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IBS-ZINC02355095

 MMsINC code: MMs01841607
Type: Ionized
Formula: C16H19ClNO3+
SMILES:   Clc1cc2c(OC(=O)C=C2C[NH+]2CCC(CC2)C)cc1O
InChI:   InChI=1/C16H18ClNO3/c1-10-2-4-18(5-3-10)9-11-6-16(20)21-15-8-14(19)13(17)7-12(11)15/h6-8,10,19H,2-5,9H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.785 g/mol  logS: -4.2958  SlogP: 1.6628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118698  Sterimol/B1: 2.24995  Sterimol/B2: 4.34867  Sterimol/B3: 4.74253
  Sterimol/B4: 6.81284  Sterimol/L: 14.5557 
 
 Surface and Volume Properties
  Accessible surface: 520.333  Positive charged surface: 319.857  Negative charged surface: 200.476  Volume: 286
  Hydrophobic surface: 375.01  Hydrophilic surface: 145.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01841606
IBS-ZINC02355095