MMsINC Database Search


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MMsINC code: MMs00136062

Type: Ionized
Formula: C₁₄H₁₆NO₆-

SMILES:

O1CCCC1C(=O)Nc1cc(OC)c(OC)cc1C(=O)[O-]

InChI:

InChI=1/C14H17NO6/c1-19-11-6-8(14(17)18)9(7-12(11)20-2)15-13(16)10-4-3-5-21-10/h6-7,10H,3-5H2,1-2H3,(H,15,16)(H,17,18)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6372 kcal/mol

Physical Properties
Molecular Weight: 294.283 g/mol	logS: -2.6126	SlogP: 0.1848	Reactive groups: 0

Topological Properties
Globularity: 0.0415333	Sterimol/B1: 2.96408	Sterimol/B2: 3.45615	Sterimol/B3: 4.7438
Sterimol/B4: 6.76285	Sterimol/L: 15.6221

Surface and Volume Properties
Accessible surface: 514.234	Positive charged surface: 375.245	Negative charged surface: 138.99	Volume: 265
Hydrophobic surface: 383.399	Hydrophilic surface: 130.835

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:

MMs00136061
ASINEX-ZINC00467392