MMsINC Database Search


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MMsINC code: MMs02379721

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

O=C1CCCCC1CCc1ccncc1

InChI:

InChI=1/C13H17NO/c15-13-4-2-1-3-12(13)6-5-11-7-9-14-10-8-11/h7-10,12H,1-6H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7022 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -1.71434	SlogP: 2.77347	Reactive groups: 0

Topological Properties
Globularity: 0.0781246	Sterimol/B1: 2.65051	Sterimol/B2: 2.69515	Sterimol/B3: 3.81205
Sterimol/B4: 4.75572	Sterimol/L: 13.548

Surface and Volume Properties
Accessible surface: 429.022	Positive charged surface: 320.914	Negative charged surface: 108.108	Volume: 214.25
Hydrophobic surface: 388.904	Hydrophilic surface: 40.118

Pharmacophoric Properties
Hydrogen bond donors: 0	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.