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MMsINC code: MMs00905230

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

OC(=O)c1c2c([nH]c1C(=O)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0258 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -2.10937	SlogP: 2.0687	Reactive groups: 0

Topological Properties
Globularity: 0.0314013	Sterimol/B1: 2.68616	Sterimol/B2: 2.93907	Sterimol/B3: 3.04924
Sterimol/B4: 6.69695	Sterimol/L: 11.7504

Surface and Volume Properties
Accessible surface: 394.221	Positive charged surface: 195.725	Negative charged surface: 192.96	Volume: 186.25
Hydrophobic surface: 252.913	Hydrophilic surface: 141.308

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00905231
CHEMDIV-ZINC03030524