MMsINC Database Search


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MMsINC code: MMs01715038

Type: Neutral
Formula: C₁₉H₂₂ClNO₃

SMILES:

Clc1cc(cc(OC)c1OC)C(=O)Nc1ccccc1C(CC)C

InChI:

InChI=1/C19H22ClNO3/c1-5-12(2)14-8-6-7-9-16(14)21-19(22)13-10-15(20)18(24-4)17(11-13)23-3/h6-12H,5H2,1-4H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.24 kcal/mol

Physical Properties
Molecular Weight: 347.842 g/mol	logS: -5.89605	SlogP: 5.123	Reactive groups: 0

Topological Properties
Globularity: 0.0495557	Sterimol/B1: 2.4778	Sterimol/B2: 2.81785	Sterimol/B3: 4.28333
Sterimol/B4: 8.9296	Sterimol/L: 14.9706

Surface and Volume Properties
Accessible surface: 612.694	Positive charged surface: 393.22	Negative charged surface: 219.474	Volume: 336.25
Hydrophobic surface: 527.463	Hydrophilic surface: 85.231

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

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Ions/Tautomers related molecules: no related molecules available.