MMsINC Database Search


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MMsINC code: MMs01085527

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O=C1c2c(NC1=O)cc(cc2C)C

InChI:

InChI=1/C10H9NO2/c1-5-3-6(2)8-7(4-5)11-10(13)9(8)12/h3-4H,1-2H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2104 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -2.98856	SlogP: 1.43824	Reactive groups: 0

Topological Properties
Globularity: 0.0293067	Sterimol/B1: 2.51226	Sterimol/B2: 2.51573	Sterimol/B3: 3.76711
Sterimol/B4: 5.33623	Sterimol/L: 10.8181

Surface and Volume Properties
Accessible surface: 358.87	Positive charged surface: 205.199	Negative charged surface: 153.671	Volume: 167.375
Hydrophobic surface: 232.89	Hydrophilic surface: 125.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.