MMsINC Database Search


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MMsINC code: MMs00644832

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(ccc1C)C(=O)NCCc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4934 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.30552	SlogP: 3.62949	Reactive groups: 0

Topological Properties
Globularity: 0.0366023	Sterimol/B1: 3.11	Sterimol/B2: 4.26527	Sterimol/B3: 4.33936
Sterimol/B4: 4.40577	Sterimol/L: 19.5329

Surface and Volume Properties
Accessible surface: 568.88	Positive charged surface: 331.973	Negative charged surface: 236.907	Volume: 296.25
Hydrophobic surface: 515.298	Hydrophilic surface: 53.582

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.