MMsINC Database Search


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MMsINC code: MMs02017148

Type: Neutral
Formula: C₂₁H₁₄N₂O₅

SMILES:

O1c2c(-c3nc(NC(=O)c4cc5OCOc5cc4)cc(c3C1=O)C)cccc2

InChI:

InChI=1/C21H14N2O5/c1-11-8-17(23-20(24)12-6-7-15-16(9-12)27-10-26-15)22-19-13-4-2-3-5-14(13)28-21(25)18(11)19/h2-9H,10H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.635 kcal/mol

Physical Properties
Molecular Weight: 374.352 g/mol	logS: -6.11249	SlogP: 3.57062	Reactive groups: 0

Topological Properties
Globularity: 0.00671374	Sterimol/B1: 2.23988	Sterimol/B2: 2.4856	Sterimol/B3: 2.71247
Sterimol/B4: 9.80051	Sterimol/L: 17.5053

Surface and Volume Properties
Accessible surface: 590.016	Positive charged surface: 340.556	Negative charged surface: 244.79	Volume: 328.875
Hydrophobic surface: 431.973	Hydrophilic surface: 158.043

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.