MMsINC Database Search


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MMsINC code: MMs00608284

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1cc(C)c(OCC(=O)Nc2ccc(NC(=O)CC)cc2)cc1

InChI:

InChI=1/C18H19ClN2O3/c1-3-17(22)20-14-5-7-15(8-6-14)21-18(23)11-24-16-9-4-13(19)10-12(16)2/h4-10H,3,11H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.703 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -4.73767	SlogP: 4.01442	Reactive groups: 0

Topological Properties
Globularity: 0.0266666	Sterimol/B1: 2.3889	Sterimol/B2: 4.24468	Sterimol/B3: 4.49701
Sterimol/B4: 4.76812	Sterimol/L: 21.8271

Surface and Volume Properties
Accessible surface: 629.277	Positive charged surface: 366.324	Negative charged surface: 262.953	Volume: 322.625
Hydrophobic surface: 516.233	Hydrophilic surface: 113.044

Pharmacophoric Properties
Hydrogen bond donors: 2	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.