MMsINC Database Search


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MMsINC code: MMs00637459

Type: Neutral
Formula: C₂₁H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17Cl2NO2/c22-17-11-12-19(18(23)13-17)26-14-20(25)24-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1181 kcal/mol

Physical Properties
Molecular Weight: 386.278 g/mol	logS: -6.61221	SlogP: 5.3735	Reactive groups: 0

Topological Properties
Globularity: 0.103375	Sterimol/B1: 2.24918	Sterimol/B2: 4.33267	Sterimol/B3: 4.53862
Sterimol/B4: 9.10895	Sterimol/L: 17.4741

Surface and Volume Properties
Accessible surface: 653.702	Positive charged surface: 289.933	Negative charged surface: 363.769	Volume: 353.625
Hydrophobic surface: 615.134	Hydrophilic surface: 38.568

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.