MMsINC Database Search


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MMsINC code: MMs02222047

Type: Neutral
Formula: C₉H₉NO

SMILES:

O(C(C#N)c1ccccc1)C

InChI:

InChI=1/C9H9NO/c1-11-9(7-10)8-5-3-2-4-6-8/h2-6,9H,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7855 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -1.87845	SlogP: 1.99318	Reactive groups: 0

Topological Properties
Globularity: 0.146582	Sterimol/B1: 2.20581	Sterimol/B2: 3.51508	Sterimol/B3: 3.99867
Sterimol/B4: 5.61377	Sterimol/L: 10.8408

Surface and Volume Properties
Accessible surface: 350.27	Positive charged surface: 213.345	Negative charged surface: 136.925	Volume: 155.25
Hydrophobic surface: 277.871	Hydrophilic surface: 72.399

Pharmacophoric Properties
Hydrogen bond donors: 0	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.