MMsINC Database Search


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MMsINC code: MMs00005556

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

Oc1ccc(cc1)CC(=O)N

InChI:

InChI=1/C8H9NO2/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4,10H,5H2,(H2,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0457 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.33652	SlogP: 0.41997	Reactive groups: 0

Topological Properties
Globularity: 0.0766892	Sterimol/B1: 2.42362	Sterimol/B2: 2.59187	Sterimol/B3: 3.56816
Sterimol/B4: 4.82107	Sterimol/L: 11.4868

Surface and Volume Properties
Accessible surface: 341.387	Positive charged surface: 221.069	Negative charged surface: 120.318	Volume: 144.75
Hydrophobic surface: 182.843	Hydrophilic surface: 158.544

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.