logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06031619

 MMsINC code: MMs03504210
Type: Ionized
Formula: C16H17ClNO5-
SMILES:   Clc1cc(cc2c1CC(OC2=O)C)C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C16H18ClNO5/c1-7(2)13(15(20)21)18-14(19)9-5-11-10(12(17)6-9)4-8(3)23-16(11)22/h5-8,13H,4H2,1-3H3,(H,18,19)(H,20,21)/p-1/t8-,13+/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=66.2563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.767 g/mol  logS: -4.14515  SlogP: 0.94567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640782  Sterimol/B1: 4.20255  Sterimol/B2: 4.40272  Sterimol/B3: 4.80315
  Sterimol/B4: 5.03137  Sterimol/L: 16.6298 
 
 Surface and Volume Properties
  Accessible surface: 555.584  Positive charged surface: 287.116  Negative charged surface: 268.468  Volume: 298.625
  Hydrophobic surface: 335.046  Hydrophilic surface: 220.538
 
 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
  search links for this molecule:  
   
Parent related molecule:


MMs03504209
PUBCHEM-ZINC06031619