MMsINC Database Search


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MMsINC code: MMs02161163

Type: Neutral
Formula: C₂₀H₁₇Cl₂NO₂

SMILES:

Clc1c(-n2c(-c3ccccc3)c(cc2C)C(OCC)=O)cccc1Cl

InChI:

InChI=1/C20H17Cl2NO2/c1-3-25-20(24)15-12-13(2)23(17-11-7-10-16(21)18(17)22)19(15)14-8-5-4-6-9-14/h4-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.67 kcal/mol

Physical Properties
Molecular Weight: 374.267 g/mol	logS: -6.43206	SlogP: 5.93622	Reactive groups: 0

Topological Properties
Globularity: 0.095218	Sterimol/B1: 4.0137	Sterimol/B2: 4.44572	Sterimol/B3: 4.98229
Sterimol/B4: 7.49943	Sterimol/L: 16.151

Surface and Volume Properties
Accessible surface: 604.272	Positive charged surface: 317.674	Negative charged surface: 286.598	Volume: 342.75
Hydrophobic surface: 553.933	Hydrophilic surface: 50.339

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.