MMsINC Database Search


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MMsINC code: MMs02733935

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(NC(=O)COc2ccc(cc2)CC)ccc1C

InChI:

InChI=1/C17H18ClNO2/c1-3-13-5-8-15(9-6-13)21-11-17(20)19-14-7-4-12(2)16(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)=80.6856 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.31559	SlogP: 4.22829	Reactive groups: 0

Topological Properties
Globularity: 0.018373	Sterimol/B1: 2.24079	Sterimol/B2: 3.87823	Sterimol/B3: 3.88001
Sterimol/B4: 4.56532	Sterimol/L: 19.3937

Surface and Volume Properties
Accessible surface: 578.067	Positive charged surface: 326.824	Negative charged surface: 251.242	Volume: 294.5
Hydrophobic surface: 499.47	Hydrophilic surface: 78.597

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.