MMsINC Database Search


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MMsINC code: MMs00007905

Type: Neutral
Formula: C₈H₇NO₂

SMILES:

O1c2c(N(C)C1=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6734 kcal/mol

Physical Properties
Molecular Weight: 149.149 g/mol	logS: -2.05637	SlogP: 1.6352	Reactive groups: 0

Topological Properties
Globularity: 0.0185406	Sterimol/B1: 2.09887	Sterimol/B2: 2.51285	Sterimol/B3: 2.91156
Sterimol/B4: 4.67783	Sterimol/L: 10.1346

Surface and Volume Properties
Accessible surface: 318.359	Positive charged surface: 197.896	Negative charged surface: 120.463	Volume: 138.125
Hydrophobic surface: 246.818	Hydrophilic surface: 71.541

Pharmacophoric Properties
Hydrogen bond donors: 0	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.