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MMsINC code: MMs00815725

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(C)c1cc(OC)ccc1\C=N\c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C16H15NO5/c1-21-12-5-3-10(15(8-12)22-2)9-17-11-4-6-14(18)13(7-11)16(19)20/h3-9,18H,1-2H3,(H,19,20)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8583 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -3.01783	SlogP: 2.8582	Reactive groups: 0

Topological Properties
Globularity: 0.0373864	Sterimol/B1: 2.67811	Sterimol/B2: 3.63478	Sterimol/B3: 3.76339
Sterimol/B4: 5.75219	Sterimol/L: 17.2854

Surface and Volume Properties
Accessible surface: 551.973	Positive charged surface: 394.754	Negative charged surface: 157.219	Volume: 277.25
Hydrophobic surface: 392.104	Hydrophilic surface: 159.869

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00815726
CHEMBRIDGE-ZINC04957968