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MMsINC code: MMs00824691

Type: Neutral
Formula: C₂₆H₂₀ClNO₂

SMILES:

Clc1cc(ccc1C)C1=C(O)C(CC1=O)c1n2c(cc1-c1ccccc1)C=CC=C2

InChI:

InChI=1/C26H20ClNO2/c1-16-10-11-18(13-22(16)27)24-23(29)15-21(26(24)30)25-20(17-7-3-2-4-8-17)14-19-9-5-6-12-28(19)25/h2-14,21,30H,15H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.707 kcal/mol

Physical Properties
Molecular Weight: 413.904 g/mol	logS: -6.47897	SlogP: 6.64012	Reactive groups: 1

Topological Properties
Globularity: 0.110461	Sterimol/B1: 3.09618	Sterimol/B2: 4.31125	Sterimol/B3: 5.79619
Sterimol/B4: 8.00082	Sterimol/L: 16.6487

Surface and Volume Properties
Accessible surface: 661.01	Positive charged surface: 319.538	Negative charged surface: 341.472	Volume: 393.5
Hydrophobic surface: 589.302	Hydrophilic surface: 71.708

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00824693
CHEMBRIDGE-ZINC04997618