MMsINC Database Search


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MMsINC code: MMs02170715

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

O1c2c(OCC1C#N)cccc2

InChI:

InChI=1/C9H7NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,6H2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0512 kcal/mol

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -2.01185	SlogP: 1.34998	Reactive groups: 0

Topological Properties
Globularity: 0.0417302	Sterimol/B1: 2.84101	Sterimol/B2: 2.95902	Sterimol/B3: 3.39371
Sterimol/B4: 4.45695	Sterimol/L: 11.5899

Surface and Volume Properties
Accessible surface: 343.462	Positive charged surface: 197.92	Negative charged surface: 145.542	Volume: 151.25
Hydrophobic surface: 245.306	Hydrophilic surface: 98.156

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.