MMsINC Database Search


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MMsINC code: MMs02825905

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(C(=O)N)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3561 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -2.31264	SlogP: 1.76094	Reactive groups: 0

Topological Properties
Globularity: 0.0605755	Sterimol/B1: 2.50081	Sterimol/B2: 2.50725	Sterimol/B3: 3.21124
Sterimol/B4: 5.71048	Sterimol/L: 10.9748

Surface and Volume Properties
Accessible surface: 365.554	Positive charged surface: 227.214	Negative charged surface: 138.34	Volume: 163.75
Hydrophobic surface: 253.467	Hydrophilic surface: 112.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.