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


PUBCHEM-ZINC01435885

 MMsINC code: MMs02805321
Type: Ionized
Formula: C10H13O2-
SMILES:   O=C([O-])C1CC2C(C1)CC=CC2
InChI:   InChI=1/C10H14O2/c11-10(12)9-5-7-3-1-2-4-8(7)6-9/h1-2,7-9H,3-6H2,(H,11,12)/p-1/t7-,8-/m1/s1

Download   format file 
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)=25.5653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.212 g/mol  logS: -1.98065  SlogP: 0.7287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158988  Sterimol/B1: 2.34166  Sterimol/B2: 2.99147  Sterimol/B3: 3.55437
  Sterimol/B4: 5.3556  Sterimol/L: 11.0008 
 
 Surface and Volume Properties
  Accessible surface: 352.095  Positive charged surface: 230.427  Negative charged surface: 121.669  Volume: 167.75
  Hydrophobic surface: 236.39  Hydrophilic surface: 115.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02805320
PUBCHEM-ZINC01435885