MMsINC Database Search


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MMsINC code: MMs02214880

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(N)C(C(C)C)c1ccccc1

InChI:

InChI=1/C11H15NO/c1-8(2)10(11(12)13)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H2,12,13)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8729 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.93068	SlogP: 1.9115	Reactive groups: 0

Topological Properties
Globularity: 0.245938	Sterimol/B1: 2.22625	Sterimol/B2: 3.52609	Sterimol/B3: 4.03872
Sterimol/B4: 7.08885	Sterimol/L: 11.0921

Surface and Volume Properties
Accessible surface: 382.484	Positive charged surface: 246.068	Negative charged surface: 136.416	Volume: 189.25
Hydrophobic surface: 260.396	Hydrophilic surface: 122.088

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.