MMsINC Database Search


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MMsINC code: MMs00882101

Type: Neutral
Formula: C₁₉H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)C1CC(=O)c2c([nH]c(C(OCCC)=O)c2C)C1

InChI:

InChI=1/C19H20ClNO3/c1-3-8-24-19(23)18-11(2)17-15(21-18)9-13(10-16(17)22)12-4-6-14(20)7-5-12/h4-7,13,21H,3,8-10H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1984 kcal/mol

Physical Properties
Molecular Weight: 345.826 g/mol	logS: -4.01404	SlogP: 4.45599	Reactive groups: 0

Topological Properties
Globularity: 0.0405502	Sterimol/B1: 2.82866	Sterimol/B2: 3.71379	Sterimol/B3: 3.7527
Sterimol/B4: 7.3752	Sterimol/L: 19.3494

Surface and Volume Properties
Accessible surface: 615.728	Positive charged surface: 360.966	Negative charged surface: 254.762	Volume: 324.375
Hydrophobic surface: 488.958	Hydrophilic surface: 126.77

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

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Ions/Tautomers related molecules: no related molecules available.