MMsINC Database Search


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MMsINC code: MMs02999548

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

Oc1c(cccc1C)C(=O)N

InChI:

InChI=1/C8H9NO2/c1-5-3-2-4-6(7(5)10)8(9)11/h2-4,10H,1H3,(H2,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6573 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.43552	SlogP: 0.79952	Reactive groups: 0

Topological Properties
Globularity: 0.0213108	Sterimol/B1: 2.09911	Sterimol/B2: 2.50192	Sterimol/B3: 3.21386
Sterimol/B4: 5.24871	Sterimol/L: 10.5228

Surface and Volume Properties
Accessible surface: 328.222	Positive charged surface: 201.823	Negative charged surface: 126.399	Volume: 143.75
Hydrophobic surface: 194.187	Hydrophilic surface: 134.035

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.