MMsINC Database Search


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MMsINC code: MMs00618629

Type: Neutral
Formula: C₁₇H₁₈ClNO

SMILES:

Clc1ccc(cc1)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C17H18ClNO/c1-13(7-8-14-5-3-2-4-6-14)19-17(20)15-9-11-16(18)12-10-15/h2-6,9-13H,7-8H2,1H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4115 kcal/mol

Physical Properties
Molecular Weight: 287.79 g/mol	logS: -4.62365	SlogP: 4.09107	Reactive groups: 0

Topological Properties
Globularity: 0.0671472	Sterimol/B1: 2.23467	Sterimol/B2: 2.47911	Sterimol/B3: 4.37651
Sterimol/B4: 8.07014	Sterimol/L: 16.4791

Surface and Volume Properties
Accessible surface: 552.548	Positive charged surface: 283.862	Negative charged surface: 268.685	Volume: 285.625
Hydrophobic surface: 500.338	Hydrophilic surface: 52.21

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.