MMsINC Database Search


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MMsINC code: MMs00021426

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

O=Cc1c2c([nH]c1)c(ccc2)C

InChI:

InChI=1/C10H9NO/c1-7-3-2-4-9-8(6-12)5-11-10(7)9/h2-6,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5334 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -1.84136	SlogP: 2.28882	Reactive groups: 1

Topological Properties
Globularity: 0.0146926	Sterimol/B1: 2.1087	Sterimol/B2: 2.51248	Sterimol/B3: 2.83615
Sterimol/B4: 5.85039	Sterimol/L: 11.0978

Surface and Volume Properties
Accessible surface: 349.255	Positive charged surface: 192.7	Negative charged surface: 150.743	Volume: 159.375
Hydrophobic surface: 241.801	Hydrophilic surface: 107.454

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.