MMsINC Database Search


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MMsINC code: MMs01410411

Type: Neutral
Formula: C₂₁H₂₄N₂O₆

SMILES:

O(C)c1cc(OC)ccc1C(OCC(=O)N(CC(=O)Nc1ccc(cc1)C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.25 kcal/mol

Physical Properties
Molecular Weight: 400.431 g/mol	logS: -4.4043	SlogP: 2.26612	Reactive groups: 0

Topological Properties
Globularity: 0.0601312	Sterimol/B1: 2.67667	Sterimol/B2: 2.87634	Sterimol/B3: 5.66971
Sterimol/B4: 8.85954	Sterimol/L: 19.6182

Surface and Volume Properties
Accessible surface: 718.922	Positive charged surface: 518.674	Negative charged surface: 200.247	Volume: 380.75
Hydrophobic surface: 597.832	Hydrophilic surface: 121.09

Pharmacophoric Properties
Hydrogen bond donors: 1	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.