MMsINC Database Search


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MMsINC code: MMs01412333

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O(CC(OCC(=O)N(CC)c1c2c(ccc1)cccc2)=O)c1ccccc1

InChI:

InChI=1/C22H21NO4/c1-2-23(20-14-8-10-17-9-6-7-13-19(17)20)21(24)15-27-22(25)16-26-18-11-4-3-5-12-18/h3-14H,2,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.454 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -5.93896	SlogP: 3.8149	Reactive groups: 1

Topological Properties
Globularity: 0.0765319	Sterimol/B1: 2.5607	Sterimol/B2: 3.96375	Sterimol/B3: 5.99683
Sterimol/B4: 7.04226	Sterimol/L: 19.4495

Surface and Volume Properties
Accessible surface: 649.912	Positive charged surface: 368.284	Negative charged surface: 273.068	Volume: 354.625
Hydrophobic surface: 553.319	Hydrophilic surface: 96.593

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.