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ASINEX-ZINC00140998

 MMsINC code: MMs00081685
Type: Ionized
Formula: C15H19ClNO3+
SMILES:   Clc1cc2c(OC(=O)C=C2C)c(C[NH+](CC)CC)c1O
InChI:   InChI=1/C15H18ClNO3/c1-4-17(5-2)8-11-14(19)12(16)7-10-9(3)6-13(18)20-15(10)11/h6-7,19H,4-5,8H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.774 g/mol  logS: -3.97522  SlogP: 2.059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194487  Sterimol/B1: 2.33211  Sterimol/B2: 3.82167  Sterimol/B3: 6.46145
  Sterimol/B4: 7.50421  Sterimol/L: 12.2384 
 
 Surface and Volume Properties
  Accessible surface: 506.686  Positive charged surface: 299.547  Negative charged surface: 207.139  Volume: 281.375
  Hydrophobic surface: 374.932  Hydrophilic surface: 131.754
 
 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:


MMs00081684
ASINEX-ZINC00140998