MMsINC Database Search


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MMsINC code: MMs01084563

Type: Neutral
Formula: C₂₃H₂₂N₂O₆

SMILES:

O(CCO)c1cc2c([nH]c(C(OCC)=O)c2CCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C23H22N2O6/c1-2-30-23(29)20-15(18-13-14(31-12-11-26)7-8-19(18)24-20)9-10-25-21(27)16-5-3-4-6-17(16)22(25)28/h3-8,13,24,26H,2,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4879 kcal/mol

Physical Properties
Molecular Weight: 422.437 g/mol	logS: -4.7637	SlogP: 2.55437	Reactive groups: 0

Topological Properties
Globularity: 0.0200699	Sterimol/B1: 1.98014	Sterimol/B2: 2.71899	Sterimol/B3: 2.76948
Sterimol/B4: 14.0527	Sterimol/L: 17.8926

Surface and Volume Properties
Accessible surface: 712.857	Positive charged surface: 472.603	Negative charged surface: 235.964	Volume: 387.625
Hydrophobic surface: 518.213	Hydrophilic surface: 194.644

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.