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MMsINC code: MMs03466638

Type: Neutral
Formula: C₁₇H₁₇ClINO

SMILES:

Ic1ccc(cc1)C1c2cc(O)c(Cl)cc2CCN(C1)C

InChI:

InChI=1/C17H17ClINO/c1-20-7-6-12-8-16(18)17(21)9-14(12)15(10-20)11-2-4-13(19)5-3-11/h2-5,8-9,15,21H,6-7,10H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.377 kcal/mol

Physical Properties
Molecular Weight: 413.686 g/mol	logS: -4.50799	SlogP: 4.26997	Reactive groups: 0

Topological Properties
Globularity: 0.156251	Sterimol/B1: 2.36373	Sterimol/B2: 3.76684	Sterimol/B3: 3.81812
Sterimol/B4: 10.2292	Sterimol/L: 13.8905

Surface and Volume Properties
Accessible surface: 543.49	Positive charged surface: 282.118	Negative charged surface: 261.372	Volume: 308.5
Hydrophobic surface: 493.39	Hydrophilic surface: 50.1

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

MMs03466639
PUBCHEM-ZINC05966847