MMsINC Database Search


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MMsINC code: MMs03196602

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1ccccc1/C(=N/OC(=O)COc1ccc(cc1)C(C)C)/N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.774 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -6.2437	SlogP: 3.7059	Reactive groups: 0

Topological Properties
Globularity: 0.0150556	Sterimol/B1: 2.37407	Sterimol/B2: 3.44412	Sterimol/B3: 4.87515
Sterimol/B4: 5.13116	Sterimol/L: 20.3772

Surface and Volume Properties
Accessible surface: 620.139	Positive charged surface: 365.137	Negative charged surface: 255.002	Volume: 324.375
Hydrophobic surface: 473.379	Hydrophilic surface: 146.76

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.