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


APOLLO-ZINC00152963

 MMsINC code: MMs00043892
Type: Ionized
Formula: C10H14NO3+
SMILES:   Oc1ccc(cc1)CC([NH3+])C(OC)=O
InChI:   InChI=1/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/p+1/t9-/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)=33.6706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.226 g/mol  logS: -1.1331  SlogP: -0.28183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910397  Sterimol/B1: 2.7018  Sterimol/B2: 2.7266  Sterimol/B3: 3.6595
  Sterimol/B4: 4.59405  Sterimol/L: 13.5735 
 
 Surface and Volume Properties
  Accessible surface: 416.177  Positive charged surface: 298.926  Negative charged surface: 117.251  Volume: 193.5
  Hydrophobic surface: 276.505  Hydrophilic surface: 139.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00043891
APOLLO-ZINC00152963