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MMsINC code: MMs00345326

Type: Neutral
Formula: C₁₀H₉NO₄

SMILES:

O1N=C(CC1C(O)=O)c1ccccc1O

InChI:

InChI=1/C10H9NO4/c12-8-4-2-1-3-6(8)7-5-9(10(13)14)15-11-7/h1-4,9,12H,5H2,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0476 kcal/mol

Physical Properties
Molecular Weight: 207.185 g/mol	logS: -1.58199	SlogP: 0.9698	Reactive groups: 0

Topological Properties
Globularity: 0.0291657	Sterimol/B1: 2.52726	Sterimol/B2: 2.89525	Sterimol/B3: 2.99919
Sterimol/B4: 5.7798	Sterimol/L: 13.0058

Surface and Volume Properties
Accessible surface: 395.065	Positive charged surface: 219.872	Negative charged surface: 175.194	Volume: 180.5
Hydrophobic surface: 212.646	Hydrophilic surface: 182.419

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00345327
ASINEX-ZINC04505270