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MMsINC code: MMs02708447

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(CC)c1cccc(\C=N\c2ccc(cc2)C(O)=O)c1O

InChI:

InChI=1/C16H15NO4/c1-2-21-14-5-3-4-12(15(14)18)10-17-13-8-6-11(7-9-13)16(19)20/h3-10,18H,2H2,1H3,(H,19,20)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1724 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.29466	SlogP: 3.2397	Reactive groups: 0

Topological Properties
Globularity: 0.0221454	Sterimol/B1: 2.18391	Sterimol/B2: 2.45019	Sterimol/B3: 3.17698
Sterimol/B4: 7.00807	Sterimol/L: 18.3051

Surface and Volume Properties
Accessible surface: 541.814	Positive charged surface: 346.717	Negative charged surface: 195.097	Volume: 271.125
Hydrophobic surface: 364.814	Hydrophilic surface: 177

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02708448
PUBCHEM-ZINC00576375