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


NCID-ZINC05327995

 MMsINC code: MMs02451257
Type: Neutral
Formula: C9H12O3
SMILES:   O1C2C(CC(O)C1=O)CC=CC2
InChI:   InChI=1/C9H12O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-2,6-8,10H,3-5H2/t6-,7-,8-/m0/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)=47.0138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -0.64161  SlogP: 0.629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241718  Sterimol/B1: 2.46886  Sterimol/B2: 3.081  Sterimol/B3: 3.45692
  Sterimol/B4: 4.99576  Sterimol/L: 10.3041 
 
 Surface and Volume Properties
  Accessible surface: 334.774  Positive charged surface: 223.351  Negative charged surface: 111.423  Volume: 157.625
  Hydrophobic surface: 202.124  Hydrophilic surface: 132.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.