MMsINC Database Search


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MMsINC code: MMs00021057

Type: Neutral
Formula: C₈H₉NO

SMILES:

O=C(N)c1ccccc1C

InChI:

InChI=1/C8H9NO/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.492 kcal/mol

Physical Properties
Molecular Weight: 135.166 g/mol	logS: -2.11092	SlogP: 1.09392	Reactive groups: 0

Topological Properties
Globularity: 0.0234962	Sterimol/B1: 2.06845	Sterimol/B2: 2.1069	Sterimol/B3: 2.50502
Sterimol/B4: 6.67225	Sterimol/L: 9.82413

Surface and Volume Properties
Accessible surface: 311.926	Positive charged surface: 185.557	Negative charged surface: 126.368	Volume: 137.5
Hydrophobic surface: 219.145	Hydrophilic surface: 92.781

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.