MMsINC Database Search


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MMsINC code: MMs02091143

Type: Neutral
Formula: C₂₀H₂₄N₂O₆

SMILES:

O(C)c1cc(ccc1OC)-c1c(C(OCC)=O)c([nH]c1C(=O)C(=O)NCC)C

InChI:

InChI=1/C20H24N2O6/c1-6-21-19(24)18(23)17-16(15(11(3)22-17)20(25)28-7-2)12-8-9-13(26-4)14(10-12)27-5/h8-10,22H,6-7H2,1-5H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.402 kcal/mol

Physical Properties
Molecular Weight: 388.42 g/mol	logS: -4.33518	SlogP: 2.50282	Reactive groups: 0

Topological Properties
Globularity: 0.152046	Sterimol/B1: 4.0527	Sterimol/B2: 5.13346	Sterimol/B3: 6.9996
Sterimol/B4: 7.04003	Sterimol/L: 17.4323

Surface and Volume Properties
Accessible surface: 694.956	Positive charged surface: 512.693	Negative charged surface: 182.263	Volume: 369.375
Hydrophobic surface: 517.805	Hydrophilic surface: 177.151

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.