MMsINC Database Search


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MMsINC code: MMs02830707

Type: Neutral
Formula: C₂₃H₂₀ClNO₂

SMILES:

Clc1cc(C)c(NC(=O)\C=C\c2ccc(OCc3ccccc3)cc2)cc1

InChI:

InChI=1/C23H20ClNO2/c1-17-15-20(24)10-13-22(17)25-23(26)14-9-18-7-11-21(12-8-18)27-16-19-5-3-2-4-6-19/h2-15H,16H2,1H3,(H,25,26)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.004 kcal/mol

Physical Properties
Molecular Weight: 377.871 g/mol	logS: -6.57373	SlogP: 6.14572	Reactive groups: 0

Topological Properties
Globularity: 0.0195907	Sterimol/B1: 2.02986	Sterimol/B2: 3.05639	Sterimol/B3: 4.0212
Sterimol/B4: 7.39534	Sterimol/L: 23.8271

Surface and Volume Properties
Accessible surface: 688.592	Positive charged surface: 345.975	Negative charged surface: 342.617	Volume: 367
Hydrophobic surface: 642.808	Hydrophilic surface: 45.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.