MMsINC Database Search


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MMsINC code: MMs01404134

Type: Neutral
Formula: C₂₁H₂₄N₂O₆

SMILES:

O(C)c1cc(NC(=O)COC(=O)CNC(=O)c2cc(cc(c2)C)C)cc(OC)c1

InChI:

InChI=1/C21H24N2O6/c1-13-5-14(2)7-15(6-13)21(26)22-11-20(25)29-12-19(24)23-16-8-17(27-3)10-18(9-16)28-4/h5-10H,11-12H2,1-4H3,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.868 kcal/mol

Physical Properties
Molecular Weight: 400.431 g/mol	logS: -4.98421	SlogP: 2.23234	Reactive groups: 1

Topological Properties
Globularity: 0.0100939	Sterimol/B1: 2.05038	Sterimol/B2: 2.29751	Sterimol/B3: 3.69243
Sterimol/B4: 7.93571	Sterimol/L: 23.3786

Surface and Volume Properties
Accessible surface: 732.518	Positive charged surface: 506.811	Negative charged surface: 225.707	Volume: 379.625
Hydrophobic surface: 575.461	Hydrophilic surface: 157.057

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.