MMsINC Database Search


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MMsINC code: MMs03048170

Type: Neutral
Formula: C₁₆H₁₆ClNO

SMILES:

Clc1ccc2CC(Nc2c1C)c1cc(OC)ccc1

InChI:

InChI=1/C16H16ClNO/c1-10-14(17)7-6-12-9-15(18-16(10)12)11-4-3-5-13(8-11)19-2/h3-8,15,18H,9H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.974 kcal/mol

Physical Properties
Molecular Weight: 273.763 g/mol	logS: -4.07825	SlogP: 4.46179	Reactive groups: 0

Topological Properties
Globularity: 0.14103	Sterimol/B1: 2.35117	Sterimol/B2: 2.38048	Sterimol/B3: 5.43435
Sterimol/B4: 6.36336	Sterimol/L: 15.3018

Surface and Volume Properties
Accessible surface: 490.747	Positive charged surface: 301.994	Negative charged surface: 188.753	Volume: 264.375
Hydrophobic surface: 456.885	Hydrophilic surface: 33.862

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.