MMsINC Database Search


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MMsINC code: MMs00446791

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

Oc1ccccc1C(=O)NC

InChI:

InChI=1/C8H9NO2/c1-9-8(11)6-4-2-3-5-7(6)10/h2-5,10H,1H3,(H,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.441 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.16906	SlogP: 0.7518	Reactive groups: 0

Topological Properties
Globularity: 0.017303	Sterimol/B1: 2.33773	Sterimol/B2: 2.40869	Sterimol/B3: 3.96137
Sterimol/B4: 4.31683	Sterimol/L: 11.0992

Surface and Volume Properties
Accessible surface: 342.156	Positive charged surface: 229.46	Negative charged surface: 112.696	Volume: 147.875
Hydrophobic surface: 254.111	Hydrophilic surface: 88.045

Pharmacophoric Properties
Hydrogen bond donors: 2	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.