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


ACDBLOCKS-ZINC04204150

 MMsINC code: MMs00001940
Type: Neutral
Formula: C9H11NO2
SMILES:   OC(=O)C(N)c1ccccc1C
InChI:   InChI=1/C9H11NO2/c1-6-4-2-3-5-7(6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)/t8-/m1/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)=61.7331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.51956  SlogP: 1.17492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166514  Sterimol/B1: 2.29338  Sterimol/B2: 2.55462  Sterimol/B3: 3.69117
  Sterimol/B4: 6.09863  Sterimol/L: 9.74946 
 
 Surface and Volume Properties
  Accessible surface: 348.973  Positive charged surface: 205.328  Negative charged surface: 143.645  Volume: 160.375
  Hydrophobic surface: 215.251  Hydrophilic surface: 133.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00001941
ACDBLOCKS-ZINC04204150