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


OTAVA-ZINC06140701

 MMsINC code: MMs02604992
Type: Ionized
Formula: C10H10NO4-
SMILES:   O(C)c1ccc(cc1)\C=C(/NO)\C(=O)[O-]
InChI:   InChI=1/C10H11NO4/c1-15-8-4-2-7(3-5-8)6-9(11-14)10(12)13/h2-6,11,14H,1H3,(H,12,13)/p-1/b9-6-

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)=61.0858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.193 g/mol  logS: -1.73123  SlogP: -0.2352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727493  Sterimol/B1: 2.88777  Sterimol/B2: 3.03018  Sterimol/B3: 3.21822
  Sterimol/B4: 4.48073  Sterimol/L: 14.019 
 
 Surface and Volume Properties
  Accessible surface: 403.911  Positive charged surface: 236.166  Negative charged surface: 167.745  Volume: 190
  Hydrophobic surface: 243.166  Hydrophilic surface: 160.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02604991
OTAVA-ZINC06140701