MMsINC Database Search


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MMsINC code: MMs03364908

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6305 kcal/mol

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

Topological Properties
Globularity: 0.144147	Sterimol/B1: 2.38914	Sterimol/B2: 3.59614	Sterimol/B3: 3.93874
Sterimol/B4: 5.32145	Sterimol/L: 10.6205

Surface and Volume Properties
Accessible surface: 345.891	Positive charged surface: 193.001	Negative charged surface: 152.891	Volume: 151.625
Hydrophobic surface: 205.523	Hydrophilic surface: 140.368

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.