MMsINC Database Search


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MMsINC code: MMs00610540

Type: Neutral
Formula: C₁₇H₁₆ClNO

SMILES:

Clc1cc2nc(oc2cc1)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H16ClNO/c1-17(2,3)12-6-4-11(5-7-12)16-19-14-10-13(18)8-9-15(14)20-16/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1282 kcal/mol

Physical Properties
Molecular Weight: 285.774 g/mol	logS: -7.45442	SlogP: 5.4457	Reactive groups: 0

Topological Properties
Globularity: 0.0319074	Sterimol/B1: 2.37528	Sterimol/B2: 3.29052	Sterimol/B3: 4.62468
Sterimol/B4: 4.87396	Sterimol/L: 16.8538

Surface and Volume Properties
Accessible surface: 522.361	Positive charged surface: 276.37	Negative charged surface: 245.991	Volume: 279.5
Hydrophobic surface: 431.201	Hydrophilic surface: 91.16

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.