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MMsINC code: MMs03963126

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(Cc1ccc(cc1)C(O)=O)c1c(cccc1OC)\C=N\O

InChI:

InChI=1/C16H15NO5/c1-21-14-4-2-3-13(9-17-20)15(14)22-10-11-5-7-12(8-6-11)16(18)19/h2-9,20H,10H2,1H3,(H,18,19)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.191 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -3.04427	SlogP: 3.0469	Reactive groups: 0

Topological Properties
Globularity: 0.0204054	Sterimol/B1: 2.32721	Sterimol/B2: 2.43666	Sterimol/B3: 3.19599
Sterimol/B4: 8.59939	Sterimol/L: 15.9974

Surface and Volume Properties
Accessible surface: 523.653	Positive charged surface: 330.86	Negative charged surface: 192.793	Volume: 278
Hydrophobic surface: 346.752	Hydrophilic surface: 176.901

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

MMs03963127
VITASM-ZINC04739719