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


PUBCHEM-ZINC02922134

 MMsINC code: MMs02960020
Type: Neutral
Formula: C20H31NO4
SMILES:   O(CCC(C)C)c1ccc(cc1)C(=O)CCNC(C(CC)C)C(O)=O
InChI:   InChI=1/C20H31NO4/c1-5-15(4)19(20(23)24)21-12-10-18(22)16-6-8-17(9-7-16)25-13-11-14(2)3/h6-9,14-15,19,21H,5,10-13H2,1-4H3,(H,23,24)/t15-,19-/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)=81.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.471 g/mol  logS: -4.19026  SlogP: 3.7732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262603  Sterimol/B1: 2.51727  Sterimol/B2: 2.88858  Sterimol/B3: 5.22305
  Sterimol/B4: 6.96411  Sterimol/L: 21.9696 
 
 Surface and Volume Properties
  Accessible surface: 684.985  Positive charged surface: 469.303  Negative charged surface: 215.682  Volume: 362.25
  Hydrophobic surface: 484.601  Hydrophilic surface: 200.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.