MMsINC Database Search


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MMsINC code: MMs00012287

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O=C1c2c(NC1=O)c(cc(c2)C)C

InChI:

InChI=1/C10H9NO2/c1-5-3-6(2)8-7(4-5)9(12)10(13)11-8/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)=49.9662 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -2.67511	SlogP: 1.43824	Reactive groups: 0

Topological Properties
Globularity: 0.0290677	Sterimol/B1: 2.51213	Sterimol/B2: 2.51578	Sterimol/B3: 4.54209
Sterimol/B4: 5.26576	Sterimol/L: 10.9573

Surface and Volume Properties
Accessible surface: 360.346	Positive charged surface: 199.585	Negative charged surface: 160.761	Volume: 168.5
Hydrophobic surface: 233.98	Hydrophilic surface: 126.366

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.