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AURORAFEINCHEMIE-ZINC06254566

MMsINC code: MMs00476804

Type: Ionized
Formula: C19H23ClN3O5-
SMILES:   Clc1cccc(NC(=O)CCC(=O)NNC(=O)C2CCCCC2C(=O)[O-])c1C
InChI:   InChI=1/C19H24ClN3O5/c1-11-14(20)7-4-8-15(11)21-16(24)9-10-17(25)22-23-18(26)12-5-2-3-6-13(12)19(27)28/h4,7-8,12-13H,2-3,5-6,9-10H2,1H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)/p-1/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.2513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.862 g/mol  logS: -4.0547  SlogP: 1.07082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453734  Sterimol/B1: 2.15835  Sterimol/B2: 4.25742  Sterimol/B3: 5.0925
  Sterimol/B4: 6.74081  Sterimol/L: 21.0787 
 
 Surface and Volume Properties
  Accessible surface: 679.902  Positive charged surface: 392.831  Negative charged surface: 287.071  Volume: 367.625
  Hydrophobic surface: 493.921  Hydrophilic surface: 185.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00476803
AURORAFEINCHEMIE-ZINC06254566