MMsINC Database Search


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MMsINC code: MMs03452183

Type: Neutral
Formula: C₉H₉NO

SMILES:

OC(CC#N)c1ccccc1

InChI:

InChI=1/C9H9NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8602 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -1.41519	SlogP: 1.72918	Reactive groups: 0

Topological Properties
Globularity: 0.0889732	Sterimol/B1: 2.60603	Sterimol/B2: 3.31178	Sterimol/B3: 3.59862
Sterimol/B4: 3.68861	Sterimol/L: 11.9994

Surface and Volume Properties
Accessible surface: 346.66	Positive charged surface: 189.966	Negative charged surface: 156.693	Volume: 152.75
Hydrophobic surface: 228.368	Hydrophilic surface: 118.292

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.