MMsINC Database Search


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MMsINC code: MMs00446387

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(C)c1ccccc1NC(=O)C

InChI:

InChI=1/C9H11NO2/c1-7(11)10-8-5-3-4-6-9(8)12-2/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)=51.0967 kcal/mol

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

Topological Properties
Globularity: 0.0341925	Sterimol/B1: 2.37888	Sterimol/B2: 2.5274	Sterimol/B3: 4.14553
Sterimol/B4: 5.73812	Sterimol/L: 10.7079

Surface and Volume Properties
Accessible surface: 367.656	Positive charged surface: 252.862	Negative charged surface: 114.794	Volume: 163.75
Hydrophobic surface: 313.993	Hydrophilic surface: 53.663

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.