MMsINC Database Search


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MMsINC code: MMs02285764

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O=C1N(CC(C1)CO)CCc1ccccc1

InChI:

InChI=1/C13H17NO2/c15-10-12-8-13(16)14(9-12)7-6-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6492 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -1.39104	SlogP: 1.06987	Reactive groups: 0

Topological Properties
Globularity: 0.0367791	Sterimol/B1: 2.60645	Sterimol/B2: 3.12764	Sterimol/B3: 3.59111
Sterimol/B4: 4.67104	Sterimol/L: 15.6525

Surface and Volume Properties
Accessible surface: 461.289	Positive charged surface: 311.473	Negative charged surface: 149.816	Volume: 225.625
Hydrophobic surface: 371.075	Hydrophilic surface: 90.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.