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


ENAMINE-ZINC03241983

 MMsINC code: MMs01325328
Type: Neutral
Formula: C22H30ClNO3
SMILES:   Clc1ccc(cc1)C1(CCCC1)C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C22H30ClNO3/c1-15-6-5-7-19(16(15)2)24-20(25)14-27-21(26)22(12-3-4-13-22)17-8-10-18(23)11-9-17/h8-11,15-16,19H,3-7,12-14H2,1-2H3,(H,24,25)/t15-,16-,19+/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)=97.0993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.939 g/mol  logS: -6.25501  SlogP: 4.6359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713792  Sterimol/B1: 2.82512  Sterimol/B2: 5.2023  Sterimol/B3: 5.85141
  Sterimol/B4: 6.37957  Sterimol/L: 17.3996 
 
 Surface and Volume Properties
  Accessible surface: 671.937  Positive charged surface: 417.367  Negative charged surface: 254.57  Volume: 384.875
  Hydrophobic surface: 578.734  Hydrophilic surface: 93.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.