MMsINC Database Search


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MMsINC code: MMs00587386

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccccc1C(=O)Nc1cc(C)c(O)cc1C(C)C

InChI:

InChI=1/C17H18ClNO2/c1-10(2)13-9-16(20)11(3)8-15(13)19-17(21)12-6-4-5-7-14(12)18/h4-10,20H,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7804 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.07859	SlogP: 4.72972	Reactive groups: 0

Topological Properties
Globularity: 0.0678768	Sterimol/B1: 2.04758	Sterimol/B2: 3.05882	Sterimol/B3: 4.06119
Sterimol/B4: 8.83826	Sterimol/L: 14.7623

Surface and Volume Properties
Accessible surface: 537.884	Positive charged surface: 301.689	Negative charged surface: 236.194	Volume: 290.25
Hydrophobic surface: 431.24	Hydrophilic surface: 106.644

Pharmacophoric Properties
Hydrogen bond donors: 2	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.