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


PUBCHEM-ZINC05901780

 MMsINC code: MMs03436404
Type: Neutral
Formula: C13H20NO4P
SMILES:   P(O)(=O)(C(NCc1ccccc1)C(C)C)CC(O)=O
InChI:   InChI=1/C13H20NO4P/c1-10(2)13(19(17,18)9-12(15)16)14-8-11-6-4-3-5-7-11/h3-7,10,13-14H,8-9H2,1-2H3,(H,15,16)(H,17,18)/t13-/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)=55.0413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.28 g/mol  logS: -1.1538  SlogP: 1.3095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107506  Sterimol/B1: 1.969  Sterimol/B2: 3.526  Sterimol/B3: 4.88699
  Sterimol/B4: 6.34386  Sterimol/L: 14.6554 
 
 Surface and Volume Properties
  Accessible surface: 511.265  Positive charged surface: 289.754  Negative charged surface: 221.511  Volume: 267.125
  Hydrophobic surface: 321.234  Hydrophilic surface: 190.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03436405
PUBCHEM-ZINC05901780