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


CHEMDIV-ZINC02499390

 MMsINC code: MMs00882154
Type: Neutral
Formula: C18H23NO5
SMILES:   O(C(=O)c1[nH]c2c(C(=O)C(C(OC)=O)C(C2)C)c1C)C1CCCC1
InChI:   InChI=1/C18H23NO5/c1-9-8-12-14(16(20)13(9)17(21)23-3)10(2)15(19-12)18(22)24-11-6-4-5-7-11/h9,11,13,19H,4-8H2,1-3H3/t9-,13+/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)=59.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.384 g/mol  logS: -3.00248  SlogP: 2.58659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124185  Sterimol/B1: 2.15083  Sterimol/B2: 4.63625  Sterimol/B3: 5.80543
  Sterimol/B4: 6.50535  Sterimol/L: 15.8223 
 
 Surface and Volume Properties
  Accessible surface: 592.985  Positive charged surface: 440.462  Negative charged surface: 152.522  Volume: 316.25
  Hydrophobic surface: 465.58  Hydrophilic surface: 127.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.