MMsINC Database Search


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MMsINC code: MMs00022862

Type: Neutral
Formula: C₉H₉NO

SMILES:

O(CC#N)c1ccc(cc1)C

InChI:

InChI=1/C9H9NO/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7006 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -2.28655	SlogP: 1.8974	Reactive groups: 0

Topological Properties
Globularity: 0.0213438	Sterimol/B1: 2.37549	Sterimol/B2: 2.51222	Sterimol/B3: 3.25351
Sterimol/B4: 4.38318	Sterimol/L: 12.8379

Surface and Volume Properties
Accessible surface: 357.709	Positive charged surface: 206.508	Negative charged surface: 151.201	Volume: 152.875
Hydrophobic surface: 253.434	Hydrophilic surface: 104.275

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.