MMsINC Database Search


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MMsINC code: MMs01741895

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₂

SMILES:

Clc1cc2c3cc(Cl)ccc3n(c2cc1)CCOC(=O)C

InChI:

InChI=1/C16H13Cl2NO2/c1-10(20)21-7-6-19-15-4-2-11(17)8-13(15)14-9-12(18)3-5-16(14)19/h2-5,8-9H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4753 kcal/mol

Physical Properties
Molecular Weight: 322.191 g/mol	logS: -5.29958	SlogP: 4.9308	Reactive groups: 0

Topological Properties
Globularity: 0.0517622	Sterimol/B1: 3.29851	Sterimol/B2: 3.42569	Sterimol/B3: 6.26606
Sterimol/B4: 6.28436	Sterimol/L: 14.1097

Surface and Volume Properties
Accessible surface: 546.283	Positive charged surface: 234.144	Negative charged surface: 300.529	Volume: 285.75
Hydrophobic surface: 497.568	Hydrophilic surface: 48.715

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.