MMsINC Database Search


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MMsINC code: MMs01553744

Type: Neutral
Formula: C₁₉H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)C(NC(=O)COC(=O)c1ccc(cc1C)C)C

InChI:

InChI=1/C19H20ClNO3/c1-12-4-9-17(13(2)10-12)19(23)24-11-18(22)21-14(3)15-5-7-16(20)8-6-15/h4-10,14H,11H2,1-3H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3511 kcal/mol

Physical Properties
Molecular Weight: 345.826 g/mol	logS: -5.71642	SlogP: 4.08654	Reactive groups: 0

Topological Properties
Globularity: 0.0333594	Sterimol/B1: 2.76045	Sterimol/B2: 3.26738	Sterimol/B3: 4.34372
Sterimol/B4: 5.99531	Sterimol/L: 20.4265

Surface and Volume Properties
Accessible surface: 629.489	Positive charged surface: 346.419	Negative charged surface: 283.07	Volume: 330.5
Hydrophobic surface: 543.973	Hydrophilic surface: 85.516

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.