MMsINC Database Search


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MMsINC code: MMs00478313

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O(CC)C1=CC(=O)Nc2c1cccc2

InChI:

InChI=1/C11H11NO2/c1-2-14-10-7-11(13)12-9-6-4-3-5-8(9)10/h3-7H,2H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2121 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.62881	SlogP: 2.0161	Reactive groups: 0

Topological Properties
Globularity: 0.0168765	Sterimol/B1: 2.378	Sterimol/B2: 2.37812	Sterimol/B3: 3.69797
Sterimol/B4: 6.41429	Sterimol/L: 12.3588

Surface and Volume Properties
Accessible surface: 390.86	Positive charged surface: 241.432	Negative charged surface: 149.428	Volume: 183.875
Hydrophobic surface: 292.692	Hydrophilic surface: 98.168

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.