MMsINC Database Search


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MMsINC code: MMs00020184

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(CC)c1cc(ccc1)C(=O)N

InChI:

InChI=1/C9H11NO2/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8705 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -2.01459	SlogP: 1.1842	Reactive groups: 0

Topological Properties
Globularity: 0.0151909	Sterimol/B1: 2.37499	Sterimol/B2: 2.37617	Sterimol/B3: 3.3862
Sterimol/B4: 5.1204	Sterimol/L: 12.9416

Surface and Volume Properties
Accessible surface: 369.296	Positive charged surface: 232.759	Negative charged surface: 136.538	Volume: 163.375
Hydrophobic surface: 234.92	Hydrophilic surface: 134.376

Pharmacophoric Properties
Hydrogen bond donors: 1	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.