MMsINC Database Search


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MMsINC code: MMs02361050

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

Oc1ccc(NC(=O)C)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8655 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.39285	SlogP: 1.65902	Reactive groups: 0

Topological Properties
Globularity: 0.0299452	Sterimol/B1: 2.32195	Sterimol/B2: 2.39975	Sterimol/B3: 2.50025
Sterimol/B4: 5.80162	Sterimol/L: 11.6829

Surface and Volume Properties
Accessible surface: 366.123	Positive charged surface: 229.125	Negative charged surface: 136.998	Volume: 162
Hydrophobic surface: 270.276	Hydrophilic surface: 95.847

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.