MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02250819

Type: Ionized
Formula: C₁₄H₁₈NO₆-

SMILES:

O(Cc1[nH]c(C(OCC)=O)c(C)c1CCC(=O)[O-])C(=O)C

InChI:

InChI=1/C14H19NO6/c1-4-20-14(19)13-8(2)10(5-6-12(17)18)11(15-13)7-21-9(3)16/h15H,4-7H2,1-3H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.276882 kcal/mol

Physical Properties
Molecular Weight: 296.299 g/mol	logS: -1.56568	SlogP: 0.51179	Reactive groups: 0

Topological Properties
Globularity: 0.0583676	Sterimol/B1: 3.28363	Sterimol/B2: 3.35088	Sterimol/B3: 5.06322
Sterimol/B4: 7.60644	Sterimol/L: 15.5462

Surface and Volume Properties
Accessible surface: 565.135	Positive charged surface: 347.958	Negative charged surface: 217.177	Volume: 275.5
Hydrophobic surface: 337.293	Hydrophilic surface: 227.842

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02250818
NCID-ZINC01596861