MMsINC Database Search


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MMsINC code: MMs01574565

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O=C1N(CCOC(=O)C2(CCCC2)c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C22H21NO4/c24-19-17-10-4-5-11-18(17)20(25)23(19)14-15-27-21(26)22(12-6-7-13-22)16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0247 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -5.50421	SlogP: 3.3378	Reactive groups: 0

Topological Properties
Globularity: 0.240137	Sterimol/B1: 2.3997	Sterimol/B2: 3.11843	Sterimol/B3: 6.67122
Sterimol/B4: 7.1561	Sterimol/L: 14.5301

Surface and Volume Properties
Accessible surface: 600.919	Positive charged surface: 364.38	Negative charged surface: 236.539	Volume: 345.75
Hydrophobic surface: 519.069	Hydrophilic surface: 81.85

Pharmacophoric Properties
Hydrogen bond donors: 0	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.