MMsINC Database Search


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MMsINC code: MMs01535741

Type: Ionized
Formula: C₁₁H₁₂NO₆-

SMILES:

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

InChI:

InChI=1/C11H13NO6/c1-16-7-3-6(11(14)15)4-8(17-2)10(7)18-5-9(12)13/h3-4H,5H2,1-2H3,(H2,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8665 kcal/mol

Physical Properties
Molecular Weight: 254.218 g/mol	logS: -2.04443	SlogP: -1.0686	Reactive groups: 0

Topological Properties
Globularity: 0.0768378	Sterimol/B1: 2.27528	Sterimol/B2: 2.47083	Sterimol/B3: 3.58363
Sterimol/B4: 9.48138	Sterimol/L: 12.9723

Surface and Volume Properties
Accessible surface: 473.199	Positive charged surface: 319.621	Negative charged surface: 153.578	Volume: 223.5
Hydrophobic surface: 258.307	Hydrophilic surface: 214.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01535740
ENAMINE-ZINC04218735