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


NCID-ZINC05085141

 MMsINC code: MMs02438616
Type: Neutral
Formula: C14H16O3
SMILES:   OC1CC2CCC(c3c2c1ccc3)CC(O)=O
InChI:   InChI=1/C14H16O3/c15-12-6-9-5-4-8(7-13(16)17)10-2-1-3-11(12)14(9)10/h1-3,8-9,12,15H,4-7H2,(H,16,17)/t8-,9+,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)=53.5919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.279 g/mol  logS: -2.38273  SlogP: 2.6549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111252  Sterimol/B1: 2.55471  Sterimol/B2: 3.01445  Sterimol/B3: 3.36764
  Sterimol/B4: 7.24842  Sterimol/L: 12.6298 
 
 Surface and Volume Properties
  Accessible surface: 424.857  Positive charged surface: 279.57  Negative charged surface: 145.287  Volume: 223.125
  Hydrophobic surface: 289.812  Hydrophilic surface: 135.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02438617
NCID-ZINC05085141