MMsINC Database Search


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MMsINC code: MMs03047930

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1c2NC(Cc2ccc1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C16H16ClNO2/c1-19-14-7-6-10(9-15(14)20-2)13-8-11-4-3-5-12(17)16(11)18-13/h3-7,9,13,18H,8H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.35 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -3.96816	SlogP: 4.16197	Reactive groups: 0

Topological Properties
Globularity: 0.0770849	Sterimol/B1: 2.02546	Sterimol/B2: 3.3419	Sterimol/B3: 5.24362
Sterimol/B4: 7.54238	Sterimol/L: 14.9725

Surface and Volume Properties
Accessible surface: 527.932	Positive charged surface: 340.547	Negative charged surface: 187.384	Volume: 272.125
Hydrophobic surface: 497.655	Hydrophilic surface: 30.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.