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MMsINC code: MMs01731966

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(Cc1ccc(cc1)C(O)=O)c1ccc(cc1OC)\C=N\O

InChI:

InChI=1/C16H15NO5/c1-21-15-8-12(9-17-20)4-7-14(15)22-10-11-2-5-13(6-3-11)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)=93.0487 kcal/mol

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

Topological Properties
Globularity: 0.0451419	Sterimol/B1: 2.40492	Sterimol/B2: 3.58139	Sterimol/B3: 3.70601
Sterimol/B4: 7.42155	Sterimol/L: 18.6066

Surface and Volume Properties
Accessible surface: 560.875	Positive charged surface: 357.875	Negative charged surface: 203.001	Volume: 277.25
Hydrophobic surface: 352.75	Hydrophilic surface: 208.125

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

MMs01731967
IBS-ZINC00193332