MMsINC Database Search


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MMsINC code: MMs03370577

Type: Neutral
Formula: C₉H₉NO

SMILES:

Oc1ccc(cc1)C(C#N)C

InChI:

InChI=1/C9H9NO/c1-7(6-10)8-2-4-9(11)5-3-8/h2-5,7,11H,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7206 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -1.6371	SlogP: 2.01928	Reactive groups: 0

Topological Properties
Globularity: 0.150091	Sterimol/B1: 2.384	Sterimol/B2: 3.55854	Sterimol/B3: 3.99452
Sterimol/B4: 5.33251	Sterimol/L: 10.5468

Surface and Volume Properties
Accessible surface: 344.446	Positive charged surface: 193.757	Negative charged surface: 150.689	Volume: 152.125
Hydrophobic surface: 204.526	Hydrophilic surface: 139.92

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