MMsINC Database Search


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MMsINC code: MMs02119868

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8115 kcal/mol

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

Topological Properties
Globularity: 0.118558	Sterimol/B1: 3.12326	Sterimol/B2: 4.65494	Sterimol/B3: 5.45902
Sterimol/B4: 7.50735	Sterimol/L: 14.8983

Surface and Volume Properties
Accessible surface: 582.658	Positive charged surface: 377.872	Negative charged surface: 204.786	Volume: 321.75
Hydrophobic surface: 376.223	Hydrophilic surface: 206.435

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.