MMsINC Database Search


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MMsINC code: MMs03053676

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(ccc1OC)C1Nc2c(C1)cc(OC)cc2

InChI:

InChI=1/C16H16ClNO2/c1-19-12-4-5-14-11(7-12)9-15(18-14)10-3-6-16(20-2)13(17)8-10/h3-8,15,18H,9H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1379 kcal/mol

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

Topological Properties
Globularity: 0.0682256	Sterimol/B1: 2.81602	Sterimol/B2: 4.46482	Sterimol/B3: 4.73199
Sterimol/B4: 4.91834	Sterimol/L: 17.0947

Surface and Volume Properties
Accessible surface: 524.641	Positive charged surface: 348.804	Negative charged surface: 175.836	Volume: 273.875
Hydrophobic surface: 484.551	Hydrophilic surface: 40.09

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.