MMsINC Database Search


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MMsINC code: MMs00358774

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NC(CCC)C)c1ccccc1

InChI:

InChI=1/C12H17NO/c1-3-7-10(2)13-12(14)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9133 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.90242	SlogP: 2.605	Reactive groups: 0

Topological Properties
Globularity: 0.0953387	Sterimol/B1: 2.31832	Sterimol/B2: 2.81387	Sterimol/B3: 3.79079
Sterimol/B4: 6.53514	Sterimol/L: 13.2248

Surface and Volume Properties
Accessible surface: 431.758	Positive charged surface: 276.493	Negative charged surface: 155.265	Volume: 210.75
Hydrophobic surface: 357.435	Hydrophilic surface: 74.323

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.