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


ACROSORGANICS-ZINC04492869

 MMsINC code: MMs00018277
Type: Ionized
Formula: C15H19O4-
SMILES:   OC1(\C=C\C(=C\C(=O)[O-])\C)C(CC(=O)C=C1C)(C)C
InChI:   InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t15-/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)=32.5773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.313 g/mol  logS: -2.47652  SlogP: 0.9152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.244664  Sterimol/B1: 2.37798  Sterimol/B2: 3.98468  Sterimol/B3: 4.15502
  Sterimol/B4: 7.49964  Sterimol/L: 13.3338 
 
 Surface and Volume Properties
  Accessible surface: 480.034  Positive charged surface: 259.517  Negative charged surface: 220.517  Volume: 264.875
  Hydrophobic surface: 286.528  Hydrophilic surface: 193.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00018276
ACROSORGANICS-ZINC04492869