MMsINC Database Search


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MMsINC code: MMs01555919

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O(C)c1cc2c(cc1C(OCC(=O)Nc1cc(C)c(cc1)C)=O)cccc2

InChI:

InChI=1/C22H21NO4/c1-14-8-9-18(10-15(14)2)23-21(24)13-27-22(25)19-11-16-6-4-5-7-17(16)12-20(19)26-3/h4-12H,13H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.811 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -6.63914	SlogP: 4.26074	Reactive groups: 0

Topological Properties
Globularity: 0.0142406	Sterimol/B1: 2.63982	Sterimol/B2: 3.7081	Sterimol/B3: 4.35041
Sterimol/B4: 7.60259	Sterimol/L: 18.8543

Surface and Volume Properties
Accessible surface: 662.572	Positive charged surface: 417.906	Negative charged surface: 234.429	Volume: 353
Hydrophobic surface: 579.371	Hydrophilic surface: 83.201

Pharmacophoric Properties
Hydrogen bond donors: 1	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.