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PUBCHEM-ZINC06911737

 MMsINC code: MMs03901396
Type: Ionized
Formula: C18H19ClN3O4-
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)N1CCCC1C(=O)[O-])C
InChI:   InChI=1/C18H20ClN3O4/c1-10(17(24)22-7-3-4-14(22)18(25)26)20-16(23)15-9-11-8-12(19)5-6-13(11)21(15)2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H,20,23)(H,25,26)/p-1/t10-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.82 g/mol  logS: -3.80459  SlogP: 1.0501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515132  Sterimol/B1: 2.04784  Sterimol/B2: 3.7087  Sterimol/B3: 5.77539
  Sterimol/B4: 6.09857  Sterimol/L: 17.582 
 
 Surface and Volume Properties
  Accessible surface: 611.943  Positive charged surface: 329.86  Negative charged surface: 276.691  Volume: 338.125
  Hydrophobic surface: 459.71  Hydrophilic surface: 152.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03901395
PUBCHEM-ZINC06911737