MMsINC Database Search


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MMsINC code: MMs02119869

Type: Neutral
Formula: C₂₀H₁₆N₂O₅

SMILES:

O1CC=2Nc3c(cc4OCOc4c3)C(C=2C1=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H16N2O5/c1-10(23)21-12-4-2-11(3-5-12)18-13-6-16-17(27-9-26-16)7-14(13)22-15-8-25-20(24)19(15)18/h2-7,18,22H,8-9H2,1H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5399 kcal/mol

Physical Properties
Molecular Weight: 364.357 g/mol	logS: -4.31019	SlogP: 2.742	Reactive groups: 0

Topological Properties
Globularity: 0.115792	Sterimol/B1: 3.15708	Sterimol/B2: 4.65086	Sterimol/B3: 5.12916
Sterimol/B4: 7.3269	Sterimol/L: 15.4598

Surface and Volume Properties
Accessible surface: 580.029	Positive charged surface: 377.768	Negative charged surface: 202.261	Volume: 321.5
Hydrophobic surface: 376.603	Hydrophilic surface: 203.426

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.