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


MDPI-ZINC03844069

 MMsINC code: MMs02177304
Type: Neutral
Formula: C13H16O3
SMILES:   O(C)c1cc2c(cc1)C(C)C(CC2)C(O)=O
InChI:   InChI=1/C13H16O3/c1-8-11-6-4-10(16-2)7-9(11)3-5-12(8)13(14)15/h4,6-8,12H,3,5H2,1-2H3,(H,14,15)/t8-,12-/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)=46.2874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.268 g/mol  logS: -2.43692  SlogP: 2.44567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462399  Sterimol/B1: 2.20861  Sterimol/B2: 2.53848  Sterimol/B3: 3.41898
  Sterimol/B4: 6.59356  Sterimol/L: 14.449 
 
 Surface and Volume Properties
  Accessible surface: 418.312  Positive charged surface: 295.027  Negative charged surface: 123.285  Volume: 216
  Hydrophobic surface: 306.762  Hydrophilic surface: 111.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02177305
MDPI-ZINC03844069