MMsINC Database Search


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MMsINC code: MMs01718821

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O(C(=O)c1ccc(cc1)CO)Cc1nc2c(cccc2)c(C)c1C(OCC)=O

InChI:

InChI=1/C22H21NO5/c1-3-27-22(26)20-14(2)17-6-4-5-7-18(17)23-19(20)13-28-21(25)16-10-8-15(12-24)9-11-16/h4-11,24H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.174 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -5.22985	SlogP: 4.10202	Reactive groups: 0

Topological Properties
Globularity: 0.105867	Sterimol/B1: 2.42706	Sterimol/B2: 3.83991	Sterimol/B3: 4.35684
Sterimol/B4: 11.5807	Sterimol/L: 17.0546

Surface and Volume Properties
Accessible surface: 680.731	Positive charged surface: 415.466	Negative charged surface: 260.367	Volume: 363.5
Hydrophobic surface: 514.093	Hydrophilic surface: 166.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.