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MMsINC code: MMs03656524

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

Oc1c(cc(cc1C)\C=N\c1cc(C(O)=O)c(O)cc1)C

InChI:

InChI=1/C16H15NO4/c1-9-5-11(6-10(2)15(9)19)8-17-12-3-4-14(18)13(7-12)16(20)21/h3-8,18-19H,1-2H3,(H,20,21)/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8792 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -2.87606	SlogP: 3.16344	Reactive groups: 0

Topological Properties
Globularity: 0.0373667	Sterimol/B1: 2.1859	Sterimol/B2: 2.19012	Sterimol/B3: 3.95245
Sterimol/B4: 6.76519	Sterimol/L: 15.6552

Surface and Volume Properties
Accessible surface: 532.438	Positive charged surface: 332.818	Negative charged surface: 199.62	Volume: 269
Hydrophobic surface: 346.85	Hydrophilic surface: 185.588

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03656525
PUBCHEM-ZINC06281086