MMsINC Database Search


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MMsINC code: MMs02794267

Type: Neutral
Formula: C₁₇H₁₈ClNO

SMILES:

Clc1cc(ccc1)CCC(=O)NC(C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8097 kcal/mol

Physical Properties
Molecular Weight: 287.79 g/mol	logS: -4.3038	SlogP: 4.24547	Reactive groups: 0

Topological Properties
Globularity: 0.0725579	Sterimol/B1: 2.18883	Sterimol/B2: 3.15311	Sterimol/B3: 3.96165
Sterimol/B4: 7.1754	Sterimol/L: 16.4757

Surface and Volume Properties
Accessible surface: 562.483	Positive charged surface: 295.058	Negative charged surface: 267.425	Volume: 285.625
Hydrophobic surface: 506.703	Hydrophilic surface: 55.78

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.