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


PUBCHEM-ZINC05514031

 MMsINC code: MMs03293753
Type: Neutral
Formula: C15H21NO4
SMILES:   OC1c2c(ccc(O)c2)C(N(C1)C)C(OCCCC)=O
InChI:   InChI=1/C15H21NO4/c1-3-4-7-20-15(19)14-11-6-5-10(17)8-12(11)13(18)9-16(14)2/h5-6,8,13-14,17-18H,3-4,7,9H2,1-2H3/t13-,14+/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)=99.4628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.336 g/mol  logS: -2.26661  SlogP: 1.9464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516413  Sterimol/B1: 2.96421  Sterimol/B2: 3.51909  Sterimol/B3: 5.62531
  Sterimol/B4: 6.00575  Sterimol/L: 14.8018 
 
 Surface and Volume Properties
  Accessible surface: 525.469  Positive charged surface: 389.537  Negative charged surface: 135.931  Volume: 272.875
  Hydrophobic surface: 381.35  Hydrophilic surface: 144.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.