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


PUBCHEM-ZINC05141067

 MMsINC code: MMs03212734
Type: Neutral
Formula: C16H15NO5
SMILES:   O(C(=O)c1cc(ccc1C(O)=O)C(O)c1cc(N)ccc1)C
InChI:   InChI=1/C16H15NO5/c1-22-16(21)13-8-10(5-6-12(13)15(19)20)14(18)9-3-2-4-11(17)7-9/h2-8,14,18H,17H2,1H3,(H,19,20)/t14-/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)=89.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.298 g/mol  logS: -2.99581  SlogP: 1.9308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120508  Sterimol/B1: 2.16094  Sterimol/B2: 3.72472  Sterimol/B3: 4.00675
  Sterimol/B4: 7.69435  Sterimol/L: 13.5441 
 
 Surface and Volume Properties
  Accessible surface: 527.747  Positive charged surface: 334.991  Negative charged surface: 192.756  Volume: 274.625
  Hydrophobic surface: 312.22  Hydrophilic surface: 215.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs03212735
PUBCHEM-ZINC05141067