MMsINC Database Search


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MMsINC code: MMs01718015

Type: Ionized
Formula: C₁₈H₁₄NO₄-

SMILES:

o1c2c(nc1/C(=C/c1ccc(OC)cc1)/CC(=O)[O-])cccc2

InChI:

InChI=1/C18H15NO4/c1-22-14-8-6-12(7-9-14)10-13(11-17(20)21)18-19-15-4-2-3-5-16(15)23-18/h2-10H,11H2,1H3,(H,20,21)/p-1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0673 kcal/mol

Physical Properties
Molecular Weight: 308.313 g/mol	logS: -4.29217	SlogP: 2.517	Reactive groups: 0

Topological Properties
Globularity: 0.0393033	Sterimol/B1: 2.69126	Sterimol/B2: 3.72598	Sterimol/B3: 4.3015
Sterimol/B4: 5.42417	Sterimol/L: 18.1942

Surface and Volume Properties
Accessible surface: 556.059	Positive charged surface: 326.215	Negative charged surface: 229.844	Volume: 289.625
Hydrophobic surface: 439.002	Hydrophilic surface: 117.057

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01718014
ENAMINE-ZINC07000952