MMsINC Database Search


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MMsINC code: MMs01178212

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

o1cccc1CN(C(=O)c1ccccc1C(OC)=O)CCc1ccccc1

InChI:

InChI=1/C22H21NO4/c1-26-22(25)20-12-6-5-11-19(20)21(24)23(16-18-10-7-15-27-18)14-13-17-8-3-2-4-9-17/h2-12,15H,13-14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6033 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -5.15559	SlogP: 4.21767	Reactive groups: 0

Topological Properties
Globularity: 0.216506	Sterimol/B1: 2.40034	Sterimol/B2: 3.78657	Sterimol/B3: 7.18248
Sterimol/B4: 7.39352	Sterimol/L: 15.7083

Surface and Volume Properties
Accessible surface: 624.485	Positive charged surface: 380.122	Negative charged surface: 244.363	Volume: 357.625
Hydrophobic surface: 577.876	Hydrophilic surface: 46.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.