MMsINC Database Search


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MMsINC code: MMs03949422

Type: Neutral
Formula: C₂₀H₂₄N₂O₆

SMILES:

O1C(=O)C2(C3N(CCN(C3)C(OCC)=O)c3c(C2)cccc3)C(OC1(C)C)=O

InChI:

InChI=1/C20H24N2O6/c1-4-26-18(25)21-9-10-22-14-8-6-5-7-13(14)11-20(15(22)12-21)16(23)27-19(2,3)28-17(20)24/h5-8,15H,4,9-12H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.492 kcal/mol

Physical Properties
Molecular Weight: 388.42 g/mol	logS: -3.42221	SlogP: 1.71227	Reactive groups: 0

Topological Properties
Globularity: 0.106769	Sterimol/B1: 3.85697	Sterimol/B2: 4.12561	Sterimol/B3: 6.13763
Sterimol/B4: 7.29614	Sterimol/L: 15.0548

Surface and Volume Properties
Accessible surface: 600.308	Positive charged surface: 387.443	Negative charged surface: 212.866	Volume: 353
Hydrophobic surface: 429.627	Hydrophilic surface: 170.681

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.