MMsINC Database Search


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MMsINC code: MMs02674376

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₃

SMILES:

Clc1c(OC(=O)Nc2cc(ccc2OC)C)cccc1Cl

InChI:

InChI=1/C15H13Cl2NO3/c1-9-6-7-12(20-2)11(8-9)18-15(19)21-13-5-3-4-10(16)14(13)17/h3-8H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1866 kcal/mol

Physical Properties
Molecular Weight: 326.179 g/mol	logS: -5.389	SlogP: 4.92132	Reactive groups: 0

Topological Properties
Globularity: 0.0704795	Sterimol/B1: 1.969	Sterimol/B2: 4.04791	Sterimol/B3: 4.58114
Sterimol/B4: 8.72185	Sterimol/L: 14.4185

Surface and Volume Properties
Accessible surface: 546.294	Positive charged surface: 286.859	Negative charged surface: 259.435	Volume: 279.25
Hydrophobic surface: 498.702	Hydrophilic surface: 47.592

Pharmacophoric Properties
Hydrogen bond donors: 1	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.