MMsINC Database Search


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MMsINC code: MMs03339490

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(NC)C(CC)c1ccccc1

InChI:

InChI=1/C11H15NO/c1-3-10(11(13)12-2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H,12,13)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8355 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.30947	SlogP: 1.9262	Reactive groups: 0

Topological Properties
Globularity: 0.180096	Sterimol/B1: 2.28498	Sterimol/B2: 3.27074	Sterimol/B3: 4.00761
Sterimol/B4: 6.33999	Sterimol/L: 12.1967

Surface and Volume Properties
Accessible surface: 396.257	Positive charged surface: 280.876	Negative charged surface: 115.381	Volume: 193.25
Hydrophobic surface: 335.439	Hydrophilic surface: 60.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.