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AURORAFEINCHEMIE-ZINC05269018

 MMsINC code: MMs00473363
Type: Ionized
Formula: C17H19ClN3O4-
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(C)C)C(=O)NCC(=O)[O-]
InChI:   InChI=1/C17H20ClN3O4/c1-9(2)15(17(25)19-8-14(22)23)20-16(24)13-7-10-6-11(18)4-5-12(10)21(13)3/h4-7,9,15H,8H2,1-3H3,(H,19,25)(H,20,24)(H,22,23)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.809 g/mol  logS: -3.76174  SlogP: 0.8114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078606  Sterimol/B1: 2.21233  Sterimol/B2: 3.88145  Sterimol/B3: 4.2538
  Sterimol/B4: 8.10483  Sterimol/L: 18.0126 
 
 Surface and Volume Properties
  Accessible surface: 616.387  Positive charged surface: 322.872  Negative charged surface: 287.537  Volume: 330.875
  Hydrophobic surface: 425.936  Hydrophilic surface: 190.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs00473362
AURORAFEINCHEMIE-ZINC05269018