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


ACDBLOCKS-ZINC02519482

 MMsINC code: MMs00000531
Type: Ionized
Formula: C9H10NO3-
SMILES:   O(C)c1ccc(cc1)C(N)C(=O)[O-]
InChI:   InChI=1/C9H11NO3/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)/p-1/t8-/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)=63.9138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.183 g/mol  logS: -1.35647  SlogP: -0.4596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792143  Sterimol/B1: 2.85049  Sterimol/B2: 3.23147  Sterimol/B3: 3.98088
  Sterimol/B4: 4.59719  Sterimol/L: 12.3055 
 
 Surface and Volume Properties
  Accessible surface: 372.708  Positive charged surface: 225.014  Negative charged surface: 147.694  Volume: 169.125
  Hydrophobic surface: 231.073  Hydrophilic surface: 141.635
 
 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:


MMs00000530
ACDBLOCKS-ZINC02519482