MMsINC Database Search


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MMsINC code: MMs02892619

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)CCNc1ccc(OCC)cc1

InChI:

InChI=1/C17H18ClNO2/c1-2-21-16-9-7-15(8-10-16)19-12-11-17(20)13-3-5-14(18)6-4-13/h3-10,19H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2024 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.27439	SlogP: 4.4236	Reactive groups: 0

Topological Properties
Globularity: 0.00657025	Sterimol/B1: 2.37538	Sterimol/B2: 2.37748	Sterimol/B3: 3.217
Sterimol/B4: 5.46954	Sterimol/L: 20.692

Surface and Volume Properties
Accessible surface: 582.132	Positive charged surface: 327.092	Negative charged surface: 255.04	Volume: 296.25
Hydrophobic surface: 500.531	Hydrophilic surface: 81.601

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.