MMsINC Database Search


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MMsINC code: MMs00004493

Type: Neutral
Formula: C₈H₉NO

SMILES:

O=C(Nc1ccccc1)C

InChI:

InChI=1/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8512 kcal/mol

Physical Properties
Molecular Weight: 135.166 g/mol	logS: -1.59433	SlogP: 1.645	Reactive groups: 0

Topological Properties
Globularity: 0.0269577	Sterimol/B1: 2.38952	Sterimol/B2: 2.45545	Sterimol/B3: 3.80668
Sterimol/B4: 3.8089	Sterimol/L: 11.0513

Surface and Volume Properties
Accessible surface: 324.922	Positive charged surface: 190.125	Negative charged surface: 134.797	Volume: 140
Hydrophobic surface: 272.329	Hydrophilic surface: 52.593

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