MMsINC Database Search


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MMsINC code: MMs00622062

Type: Neutral
Formula: C₁₇H₁₃ClO₃

SMILES:

Clc1ccccc1C=1C(=O)c2c(OC=1C)cc(OC)cc2

InChI:

InChI=1/C17H13ClO3/c1-10-16(12-5-3-4-6-14(12)18)17(19)13-8-7-11(20-2)9-15(13)21-10/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1156 kcal/mol

Physical Properties
Molecular Weight: 300.741 g/mol	logS: -5.35011	SlogP: 4.3549	Reactive groups: 1

Topological Properties
Globularity: 0.0605544	Sterimol/B1: 2.36588	Sterimol/B2: 3.62602	Sterimol/B3: 4.75909
Sterimol/B4: 6.46567	Sterimol/L: 16.49

Surface and Volume Properties
Accessible surface: 510.724	Positive charged surface: 283.51	Negative charged surface: 227.213	Volume: 274.625
Hydrophobic surface: 471.993	Hydrophilic surface: 38.731

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.