MMsINC Database Search


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MMsINC code: MMs00481260

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄

SMILES:

Clc1cc(NC(=O)COC(=O)C(NC(=O)c2ccccc2)C)c(cc1)C

InChI:

InChI=1/C19H19ClN2O4/c1-12-8-9-15(20)10-16(12)22-17(23)11-26-19(25)13(2)21-18(24)14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,21,24)(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.489 kcal/mol

Physical Properties
Molecular Weight: 374.824 g/mol	logS: -5.15758	SlogP: 2.94862	Reactive groups: 0

Topological Properties
Globularity: 0.0184768	Sterimol/B1: 2.02125	Sterimol/B2: 2.65886	Sterimol/B3: 3.75034
Sterimol/B4: 7.94813	Sterimol/L: 20.6672

Surface and Volume Properties
Accessible surface: 659.104	Positive charged surface: 349.454	Negative charged surface: 309.649	Volume: 344.25
Hydrophobic surface: 533.611	Hydrophilic surface: 125.493

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.