MMsINC Database Search


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MMsINC code: MMs03157461

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(C)c1ccccc1CC(=O)N

InChI:

InChI=1/C9H11NO2/c1-12-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4502 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.74885	SlogP: 0.72297	Reactive groups: 0

Topological Properties
Globularity: 0.0997812	Sterimol/B1: 2.49246	Sterimol/B2: 2.75687	Sterimol/B3: 3.45048
Sterimol/B4: 7.46625	Sterimol/L: 10.509

Surface and Volume Properties
Accessible surface: 369.397	Positive charged surface: 263.787	Negative charged surface: 105.609	Volume: 163.75
Hydrophobic surface: 263.434	Hydrophilic surface: 105.963

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.