MMsINC Database Search


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MMsINC code: MMs00074750

Type: Ionized
Formula: C₁₇H₁₈NO₆-

SMILES:

o1cccc1C(=O)NC(CC(=O)[O-])c1cc(OC)c(OCC)cc1

InChI:

InChI=1/C17H19NO6/c1-3-23-13-7-6-11(9-15(13)22-2)12(10-16(19)20)18-17(21)14-5-4-8-24-14/h4-9,12H,3,10H2,1-2H3,(H,18,21)(H,19,20)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2687 kcal/mol

Physical Properties
Molecular Weight: 332.332 g/mol	logS: -3.61666	SlogP: 1.3935	Reactive groups: 0

Topological Properties
Globularity: 0.156271	Sterimol/B1: 3.27884	Sterimol/B2: 4.76571	Sterimol/B3: 5.10868
Sterimol/B4: 7.71227	Sterimol/L: 16.2444

Surface and Volume Properties
Accessible surface: 605.503	Positive charged surface: 365.673	Negative charged surface: 239.831	Volume: 310
Hydrophobic surface: 440.016	Hydrophilic surface: 165.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00074749
ASINEX-ZINC00100002