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MMsINC code: MMs02322940

Type: Neutral
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)=81.5494 kcal/mol

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

Topological Properties
Globularity: 0.00150898	Sterimol/B1: 2.23249	Sterimol/B2: 2.2364	Sterimol/B3: 4.54502
Sterimol/B4: 6.12304	Sterimol/L: 16.374

Surface and Volume Properties
Accessible surface: 547.014	Positive charged surface: 258.367	Negative charged surface: 283.085	Volume: 288
Hydrophobic surface: 433.899	Hydrophilic surface: 113.115

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

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Ions/Tautomers related molecules

MMs02322941 NCID-ZINC01690705	MMs02322942 NCID-ZINC01690705	MMs02322943 NCID-ZINC01690705
MMs02322944 NCID-ZINC01690705