MMsINC Database Search


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MMsINC code: MMs01376303

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1CNC(=O)CCOc1cc(ccc1)C

InChI:

InChI=1/C17H17Cl2NO2/c1-12-3-2-4-15(9-12)22-8-7-17(21)20-11-13-5-6-14(18)10-16(13)19/h2-6,9-10H,7-8,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6565 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -5.20015	SlogP: 4.65352	Reactive groups: 0

Topological Properties
Globularity: 0.0304394	Sterimol/B1: 2.48296	Sterimol/B2: 3.29011	Sterimol/B3: 4.87772
Sterimol/B4: 5.66581	Sterimol/L: 20.3565

Surface and Volume Properties
Accessible surface: 604.708	Positive charged surface: 303.02	Negative charged surface: 301.688	Volume: 311.125
Hydrophobic surface: 550.578	Hydrophilic surface: 54.13

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.