MMsINC Database Search


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MMsINC code: MMs00136352

Type: Ionized
Formula: C₁₉H₁₈NO₄-

SMILES:

o1cccc1Cn1c(ccc1CCC(=O)[O-])-c1ccc(OC)cc1

InChI:

InChI=1/C19H19NO4/c1-23-16-8-4-14(5-9-16)18-10-6-15(7-11-19(21)22)20(18)13-17-3-2-12-24-17/h2-6,8-10,12H,7,11,13H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1899 kcal/mol

Physical Properties
Molecular Weight: 324.356 g/mol	logS: -4.0133	SlogP: 2.75387	Reactive groups: 0

Topological Properties
Globularity: 0.114897	Sterimol/B1: 3.42058	Sterimol/B2: 3.68093	Sterimol/B3: 4.81972
Sterimol/B4: 6.91555	Sterimol/L: 16.6801

Surface and Volume Properties
Accessible surface: 576.407	Positive charged surface: 341.952	Negative charged surface: 234.455	Volume: 317.75
Hydrophobic surface: 454.369	Hydrophilic surface: 122.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00136351
ASINEX-ZINC00470001