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MMsINC code: MMs02813267

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

OC(=O)C(=O)C(C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9414 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -2.23877	SlogP: 1.9251	Reactive groups: 0

Topological Properties
Globularity: 0.141197	Sterimol/B1: 2.31286	Sterimol/B2: 3.53248	Sterimol/B3: 4.93421
Sterimol/B4: 5.34325	Sterimol/L: 12.7967

Surface and Volume Properties
Accessible surface: 417.085	Positive charged surface: 225.943	Negative charged surface: 186.654	Volume: 202.25
Hydrophobic surface: 230.259	Hydrophilic surface: 186.826

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

MMs02813268
PUBCHEM-ZINC01530250