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


NCID-ZINC04532771

 MMsINC code: MMs02390085
Type: Ionized
Formula: C18H21O6-
SMILES:   O(C)c1ccc(cc1)C1CCC(C(OC)=O)(C)C(=O)C1CC(=O)[O-]
InChI:   InChI=1/C18H22O6/c1-18(17(22)24-3)9-8-13(14(16(18)21)10-15(19)20)11-4-6-12(23-2)7-5-11/h4-7,13-14H,8-10H2,1-3H3,(H,19,20)/p-1/t13-,14+,18+/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)=58.3281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.36 g/mol  logS: -2.80314  SlogP: 1.0772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102105  Sterimol/B1: 2.24796  Sterimol/B2: 4.53256  Sterimol/B3: 4.70127
  Sterimol/B4: 5.40266  Sterimol/L: 17.9156 
 
 Surface and Volume Properties
  Accessible surface: 564.973  Positive charged surface: 374.949  Negative charged surface: 190.024  Volume: 316.5
  Hydrophobic surface: 411.662  Hydrophilic surface: 153.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02390084
NCID-ZINC04532771