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MMsINC code: MMs02114172

Type: Neutral
Formula: C₁₇H₁₂ClNO₃

SMILES:

Clc1cc2c(nc(-c3ccc(O)cc3)c(C)c2C(O)=O)cc1

InChI:

InChI=1/C17H12ClNO3/c1-9-15(17(21)22)13-8-11(18)4-7-14(13)19-16(9)10-2-5-12(20)6-3-10/h2-8,20H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9181 kcal/mol

Physical Properties
Molecular Weight: 313.74 g/mol	logS: -4.87081	SlogP: 4.26742	Reactive groups: 0

Topological Properties
Globularity: 0.0412039	Sterimol/B1: 2.8853	Sterimol/B2: 3.04499	Sterimol/B3: 3.17455
Sterimol/B4: 7.22111	Sterimol/L: 15.9702

Surface and Volume Properties
Accessible surface: 513.896	Positive charged surface: 239.619	Negative charged surface: 267.245	Volume: 275.875
Hydrophobic surface: 364.372	Hydrophilic surface: 149.524

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

MMs02114173
KEYORGANICS-ZINC03883716