MMsINC Database Search


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

MMsINC code: MMs02858140

Type: Ionized
Formula: C₁₄H₁₈NO₆-

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C14H19NO6/c1-8(16)15-10(14(17)18)5-9-6-11(19-2)13(21-4)12(7-9)20-3/h6-7,10H,5H2,1-4H3,(H,15,16)(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6751 kcal/mol

Physical Properties
Molecular Weight: 296.299 g/mol	logS: -2.00727	SlogP: -0.49053	Reactive groups: 0

Topological Properties
Globularity: 0.0461133	Sterimol/B1: 2.65172	Sterimol/B2: 3.15438	Sterimol/B3: 5.19386
Sterimol/B4: 6.16969	Sterimol/L: 14.5162

Surface and Volume Properties
Accessible surface: 524.973	Positive charged surface: 392.097	Negative charged surface: 132.875	Volume: 274.5
Hydrophobic surface: 403.964	Hydrophilic surface: 121.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02858139
PUBCHEM-ZINC02028305