MMsINC Database Search


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MMsINC code: MMs02247157

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(NC)C(C)(C)c1ccccc1

InChI:

InChI=1/C11H15NO/c1-11(2,10(13)12-3)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3879 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.99602	SlogP: 1.7102	Reactive groups: 0

Topological Properties
Globularity: 0.197785	Sterimol/B1: 2.15976	Sterimol/B2: 3.17527	Sterimol/B3: 4.04508
Sterimol/B4: 5.94783	Sterimol/L: 12.2332

Surface and Volume Properties
Accessible surface: 389.423	Positive charged surface: 262.667	Negative charged surface: 126.756	Volume: 191.125
Hydrophobic surface: 324.499	Hydrophilic surface: 64.924

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.