MMsINC Database Search


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MMsINC code: MMs00590284

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(NC(=O)COc2ccccc2CC)ccc1C

InChI:

InChI=1/C17H18ClNO2/c1-3-13-6-4-5-7-16(13)21-11-17(20)19-14-9-8-12(2)15(18)10-14/h4-10H,3,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6727 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.00214	SlogP: 4.22829	Reactive groups: 0

Topological Properties
Globularity: 0.0295461	Sterimol/B1: 2.50662	Sterimol/B2: 2.53866	Sterimol/B3: 3.98639
Sterimol/B4: 7.20552	Sterimol/L: 17.2251

Surface and Volume Properties
Accessible surface: 568.42	Positive charged surface: 321.841	Negative charged surface: 246.578	Volume: 292.875
Hydrophobic surface: 501.719	Hydrophilic surface: 66.701

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.