MMsINC Database Search


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MMsINC code: MMs00076284

Type: Neutral
Formula: C₁₇H₁₆ClNO

SMILES:

Clc1ccccc1C1CC(=O)Nc2c1cc(C)c(c2)C

InChI:

InChI=1/C17H16ClNO/c1-10-7-14-13(12-5-3-4-6-15(12)18)9-17(20)19-16(14)8-11(10)2/h3-8,13H,9H2,1-2H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0773 kcal/mol

Physical Properties
Molecular Weight: 285.774 g/mol	logS: -4.97735	SlogP: 4.43094	Reactive groups: 0

Topological Properties
Globularity: 0.212537	Sterimol/B1: 2.49234	Sterimol/B2: 3.96905	Sterimol/B3: 4.4876
Sterimol/B4: 7.2517	Sterimol/L: 12.4574

Surface and Volume Properties
Accessible surface: 490.796	Positive charged surface: 255.566	Negative charged surface: 235.23	Volume: 272.5
Hydrophobic surface: 429.204	Hydrophilic surface: 61.592

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.