MMsINC Database Search


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MMsINC code: MMs01486118

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(OCC(=O)Nc2ccc(cc2)C(C)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3248 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.67034	SlogP: 4.4809	Reactive groups: 0

Topological Properties
Globularity: 0.0252756	Sterimol/B1: 2.50188	Sterimol/B2: 4.2189	Sterimol/B3: 4.22132
Sterimol/B4: 4.45987	Sterimol/L: 18.671

Surface and Volume Properties
Accessible surface: 574.934	Positive charged surface: 319.067	Negative charged surface: 255.868	Volume: 293.25
Hydrophobic surface: 482.184	Hydrophilic surface: 92.75

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.