MMsINC Database Search


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MMsINC code: MMs03048262

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc2CC(Nc2cc1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C16H16ClNO2/c1-19-15-6-3-10(9-16(15)20-2)14-8-11-7-12(17)4-5-13(11)18-14/h3-7,9,14,18H,8H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1363 kcal/mol

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

Topological Properties
Globularity: 0.0912611	Sterimol/B1: 1.969	Sterimol/B2: 3.53156	Sterimol/B3: 4.14399
Sterimol/B4: 7.56374	Sterimol/L: 14.9428

Surface and Volume Properties
Accessible surface: 529.67	Positive charged surface: 346.728	Negative charged surface: 182.942	Volume: 275.375
Hydrophobic surface: 487.856	Hydrophilic surface: 41.814

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.