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CHEMBLOCK-ZINC04607059

 MMsINC code: MMs00561637
Type: Ionized
Formula: C20H20ClN2O3+
SMILES:   Clc1ccc(cc1)/C(/O)=C/1\C(N(CCC[NH3+])C(=O)C\1=O)c1ccccc1
InChI:   InChI=1/C20H19ClN2O3/c21-15-9-7-14(8-10-15)18(24)16-17(13-5-2-1-3-6-13)23(12-4-11-22)20(26)19(16)25/h1-3,5-10,17,24H,4,11-12,22H2/p+1/b18-16+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.844 g/mol  logS: -4.46563  SlogP: 2.4892  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13203  Sterimol/B1: 2.56658  Sterimol/B2: 3.62142  Sterimol/B3: 4.79326
  Sterimol/B4: 9.36477  Sterimol/L: 17.2227 
 
 Surface and Volume Properties
  Accessible surface: 630.197  Positive charged surface: 370.943  Negative charged surface: 259.254  Volume: 350.375
  Hydrophobic surface: 449.031  Hydrophilic surface: 181.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00561630
CHEMBLOCK-ZINC04607059