MMsINC Database Search


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MMsINC code: MMs00416476

Type: Ionized
Formula: C₁₆H₁₈NO₆-

SMILES:

O1c2cc(ccc2OC1)C1(O)CCN(CC1)C(=O)CCC(=O)[O-]

InChI:

InChI=1/C16H19NO6/c18-14(3-4-15(19)20)17-7-5-16(21,6-8-17)11-1-2-12-13(9-11)23-10-22-12/h1-2,9,21H,3-8,10H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7428 kcal/mol

Physical Properties
Molecular Weight: 320.321 g/mol	logS: -1.75009	SlogP: 0.0669	Reactive groups: 0

Topological Properties
Globularity: 0.0764731	Sterimol/B1: 3.20493	Sterimol/B2: 3.35692	Sterimol/B3: 3.79964
Sterimol/B4: 5.83308	Sterimol/L: 17.677

Surface and Volume Properties
Accessible surface: 537.523	Positive charged surface: 351.309	Negative charged surface: 186.214	Volume: 288.5
Hydrophobic surface: 326.48	Hydrophilic surface: 211.043

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:

MMs00416475
ASINEX-ZINC04967620