MMsINC Database Search


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MMsINC code: MMs01345379

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1cc(N)c(cc1)C(OCC(=O)Nc1ccccc1C(C)C)=O

InChI:

InChI=1/C18H19ClN2O3/c1-11(2)13-5-3-4-6-16(13)21-17(22)10-24-18(23)14-8-7-12(19)9-15(14)20/h3-9,11H,10,20H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.502 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -5.40912	SlogP: 3.8411	Reactive groups: 0

Topological Properties
Globularity: 0.0300383	Sterimol/B1: 2.4771	Sterimol/B2: 2.54544	Sterimol/B3: 4.67649
Sterimol/B4: 7.27288	Sterimol/L: 18.0719

Surface and Volume Properties
Accessible surface: 610.796	Positive charged surface: 348.024	Negative charged surface: 262.772	Volume: 322.125
Hydrophobic surface: 457.901	Hydrophilic surface: 152.895

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

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Ions/Tautomers related molecules: no related molecules available.