MMsINC Database Search


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MMsINC code: MMs01445970

Type: Neutral
Formula: C₁₉H₂₂ClNO₃

SMILES:

Clc1cc(NC(=O)CCCC)c(Oc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C19H22ClNO3/c1-3-5-6-19(22)21-17-13-14(20)7-12-18(17)24-16-10-8-15(9-11-16)23-4-2/h7-13H,3-6H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2444 kcal/mol

Physical Properties
Molecular Weight: 347.842 g/mol	logS: -5.72113	SlogP: 5.6597	Reactive groups: 0

Topological Properties
Globularity: 0.0313899	Sterimol/B1: 2.55344	Sterimol/B2: 2.56268	Sterimol/B3: 4.13276
Sterimol/B4: 9.02619	Sterimol/L: 20.1112

Surface and Volume Properties
Accessible surface: 654.376	Positive charged surface: 406.684	Negative charged surface: 247.692	Volume: 336.75
Hydrophobic surface: 561.294	Hydrophilic surface: 93.082

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.