MMsINC Database Search


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MMsINC code: MMs00004495

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(C)c1ccc(NC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.814 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.64471	SlogP: 1.6536	Reactive groups: 0

Topological Properties
Globularity: 0.0236457	Sterimol/B1: 2.36663	Sterimol/B2: 2.5899	Sterimol/B3: 3.49054
Sterimol/B4: 4.23812	Sterimol/L: 13.2556

Surface and Volume Properties
Accessible surface: 368.219	Positive charged surface: 249.694	Negative charged surface: 118.524	Volume: 164.625
Hydrophobic surface: 306.638	Hydrophilic surface: 61.581

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.