MMsINC Database Search


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MMsINC code: MMs01472884

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(cc1OCC(=O)NCc1ccc(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.589 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.05786	SlogP: 3.91844	Reactive groups: 0

Topological Properties
Globularity: 0.0354517	Sterimol/B1: 3.11538	Sterimol/B2: 3.61635	Sterimol/B3: 3.61968
Sterimol/B4: 6.90394	Sterimol/L: 18.0049

Surface and Volume Properties
Accessible surface: 591.586	Positive charged surface: 329.177	Negative charged surface: 262.408	Volume: 299
Hydrophobic surface: 529.87	Hydrophilic surface: 61.716

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.