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


NCID-ZINC01583285

 MMsINC code: MMs02240162
Type: Neutral
Formula: C14H14O3
SMILES:   O(C(C(O)=O)C)c1c2c(ccc1C)cccc2
InChI:   InChI=1/C14H14O3/c1-9-7-8-11-5-3-4-6-12(11)13(9)17-10(2)14(15)16/h3-8,10H,1-2H3,(H,15,16)/t10-/m0/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)=70.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.263 g/mol  logS: -3.79666  SlogP: 3.00012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580769  Sterimol/B1: 2.50969  Sterimol/B2: 2.71737  Sterimol/B3: 3.10632
  Sterimol/B4: 7.47184  Sterimol/L: 12.5645 
 
 Surface and Volume Properties
  Accessible surface: 433.363  Positive charged surface: 236.834  Negative charged surface: 187.033  Volume: 224.625
  Hydrophobic surface: 325.043  Hydrophilic surface: 108.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   

Ions/Tautomers related molecules


MMs02240163
NCID-ZINC01583285