MMsINC Database Search


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MMsINC code: MMs03048261

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1614 kcal/mol

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

Topological Properties
Globularity: 0.0912473	Sterimol/B1: 1.969	Sterimol/B2: 3.52546	Sterimol/B3: 4.14809
Sterimol/B4: 7.56358	Sterimol/L: 14.9436

Surface and Volume Properties
Accessible surface: 528.21	Positive charged surface: 346.376	Negative charged surface: 181.834	Volume: 274.875
Hydrophobic surface: 486.178	Hydrophilic surface: 42.032

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.