MMsINC Database Search


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MMsINC code: MMs02322944

Type: Tautomer
Formula: C₁₈H₁₂ClNO₃

SMILES:

Clc1cc(C(=O)\C=C(\O)/c2nc3c(cc2)cccc3)c(O)cc1

InChI:

InChI=1/C18H12ClNO3/c19-12-6-8-16(21)13(9-12)17(22)10-18(23)15-7-5-11-3-1-2-4-14(11)20-15/h1-10,21,23H/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.762 kcal/mol

Physical Properties
Molecular Weight: 325.751 g/mol	logS: -4.75139	SlogP: 4.3756	Reactive groups: 1

Topological Properties
Globularity: 0.0943528	Sterimol/B1: 3.44648	Sterimol/B2: 4.15867	Sterimol/B3: 4.28998
Sterimol/B4: 6.71159	Sterimol/L: 16.1426

Surface and Volume Properties
Accessible surface: 546.239	Positive charged surface: 265.672	Negative charged surface: 275.439	Volume: 290
Hydrophobic surface: 431.606	Hydrophilic surface: 114.633

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs02322940
NCID-ZINC01690705