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MMsINC code: MMs03084512

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1C=O)C

InChI:

InChI=1/C11H9NO3/c1-12-9-5-3-2-4-7(9)8(6-13)10(12)11(14)15/h2-6H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4242 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -1.69722	SlogP: 2.0482	Reactive groups: 1

Topological Properties
Globularity: 0.0113466	Sterimol/B1: 2.10446	Sterimol/B2: 2.1921	Sterimol/B3: 2.5132
Sterimol/B4: 7.20295	Sterimol/L: 11.6119

Surface and Volume Properties
Accessible surface: 380.246	Positive charged surface: 235.016	Negative charged surface: 139.67	Volume: 187.625
Hydrophobic surface: 241.777	Hydrophilic surface: 138.469

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03084513
PUBCHEM-ZINC03913682