MMsINC Database Search


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MMsINC code: MMs01044824

Type: Neutral
Formula: C₁₈H₁₄N₂O₅

SMILES:

O1c2c(cccc2)C(NC)=C(NC(=O)c2cc3OCOc3cc2)C1=O

InChI:

InChI=1/C18H14N2O5/c1-19-15-11-4-2-3-5-12(11)25-18(22)16(15)20-17(21)10-6-7-13-14(8-10)24-9-23-13/h2-8,19H,9H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.276 kcal/mol

Physical Properties
Molecular Weight: 338.319 g/mol	logS: -4.56461	SlogP: 1.6523	Reactive groups: 0

Topological Properties
Globularity: 0.0320078	Sterimol/B1: 2.50277	Sterimol/B2: 2.87153	Sterimol/B3: 3.18087
Sterimol/B4: 6.4557	Sterimol/L: 18.0204

Surface and Volume Properties
Accessible surface: 539.481	Positive charged surface: 334.217	Negative charged surface: 205.264	Volume: 296.25
Hydrophobic surface: 389.665	Hydrophilic surface: 149.816

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