MMsINC Database Search


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MMsINC code: MMs02723686

Type: Neutral
Formula: C₂₁H₂₀ClNO₃

SMILES:

Clc1cc(cc(OCC)c1OC)C(=O)NCc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H20ClNO3/c1-3-26-19-12-16(11-18(22)20(19)25-2)21(24)23-13-15-9-6-8-14-7-4-5-10-17(14)15/h4-12H,3,13H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0151 kcal/mol

Physical Properties
Molecular Weight: 369.848 g/mol	logS: -6.33905	SlogP: 5.0969	Reactive groups: 0

Topological Properties
Globularity: 0.088395	Sterimol/B1: 2.65957	Sterimol/B2: 3.84738	Sterimol/B3: 5.13713
Sterimol/B4: 6.90868	Sterimol/L: 17.0101

Surface and Volume Properties
Accessible surface: 641.366	Positive charged surface: 371.602	Negative charged surface: 260.962	Volume: 349.25
Hydrophobic surface: 562.966	Hydrophilic surface: 78.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.