MMsINC Database Search


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MMsINC code: MMs00047243

Type: Neutral
Formula: C₈H₇NO₂

SMILES:

O1c2c(NC1=O)cc(cc2)C

InChI:

InChI=1/C8H7NO2/c1-5-2-3-7-6(4-5)9-8(10)11-7/h2-4H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9729 kcal/mol

Physical Properties
Molecular Weight: 149.149 g/mol	logS: -2.63628	SlogP: 1.91932	Reactive groups: 0

Topological Properties
Globularity: 0.0168789	Sterimol/B1: 2.10356	Sterimol/B2: 2.51226	Sterimol/B3: 2.8913
Sterimol/B4: 4.95288	Sterimol/L: 11.0426

Surface and Volume Properties
Accessible surface: 318.935	Positive charged surface: 182.661	Negative charged surface: 136.273	Volume: 138.5
Hydrophobic surface: 211.467	Hydrophilic surface: 107.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.