MMsINC Database Search


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MMsINC code: MMs00582481

Type: Ionized
Formula: C₁₂H₁₂NO₆-

SMILES:

O1c2cc(C)c(NC(=O)COCC(=O)[O-])cc2OC1

InChI:

InChI=1/C12H13NO6/c1-7-2-9-10(19-6-18-9)3-8(7)13-11(14)4-17-5-12(15)16/h2-3H,4-6H2,1H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1194 kcal/mol

Physical Properties
Molecular Weight: 266.229 g/mol	logS: -2.10147	SlogP: -0.57128	Reactive groups: 0

Topological Properties
Globularity: 0.0203434	Sterimol/B1: 2.22395	Sterimol/B2: 2.95186	Sterimol/B3: 2.95657
Sterimol/B4: 6.90956	Sterimol/L: 15.495

Surface and Volume Properties
Accessible surface: 484.052	Positive charged surface: 284.885	Negative charged surface: 199.167	Volume: 228.75
Hydrophobic surface: 282.356	Hydrophilic surface: 201.696

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:

MMs00582480
CHEMBLOCK-ZINC06668253