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


CHEMDIV-ZINC00080850

 MMsINC code: MMs00831208
Type: Neutral
Formula: C10H16O4
SMILES:   OC(=O)C1(CCC(C(O)=O)C1(C)C)C
InChI:   InChI=1/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t6-,10+/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)=55.0172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.234 g/mol  logS: -1.08154  SlogP: 1.5981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.499545  Sterimol/B1: 2.21211  Sterimol/B2: 2.41762  Sterimol/B3: 5.20904
  Sterimol/B4: 5.7367  Sterimol/L: 10.1056 
 
 Surface and Volume Properties
  Accessible surface: 364.192  Positive charged surface: 236.052  Negative charged surface: 128.14  Volume: 189.375
  Hydrophobic surface: 173.874  Hydrophilic surface: 190.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00831209
CHEMDIV-ZINC00080850