MMsINC Database Search


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MMsINC code: MMs02692317

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O\1c2c(ccc(OC(C(OC)=O)C)c2)C(=O)/C/1=C/c1cccnc1

InChI:

InChI=1/C18H15NO5/c1-11(18(21)22-2)23-13-5-6-14-15(9-13)24-16(17(14)20)8-12-4-3-7-19-10-12/h3-11H,1-2H3/b16-8+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.354 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.07611	SlogP: 2.6381	Reactive groups: 1

Topological Properties
Globularity: 0.0257253	Sterimol/B1: 2.20701	Sterimol/B2: 2.43177	Sterimol/B3: 4.08509
Sterimol/B4: 5.35446	Sterimol/L: 19.5484

Surface and Volume Properties
Accessible surface: 579.753	Positive charged surface: 381.068	Negative charged surface: 198.684	Volume: 295.875
Hydrophobic surface: 470.97	Hydrophilic surface: 108.783

Pharmacophoric Properties
Hydrogen bond donors: 0	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.