MMsINC Database Search


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MMsINC code: MMs02225265

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O=C(C1CCCCC1)c1ccc([N+]([O-])(C)C)cc1

InChI:

InChI=1/C15H21NO2/c1-16(2,18)14-10-8-13(9-11-14)15(17)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.879 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.80501	SlogP: 3.5143	Reactive groups: 0

Topological Properties
Globularity: 0.0726317	Sterimol/B1: 2.41711	Sterimol/B2: 3.58748	Sterimol/B3: 4.08193
Sterimol/B4: 4.45861	Sterimol/L: 14.7721

Surface and Volume Properties
Accessible surface: 482.862	Positive charged surface: 349.971	Negative charged surface: 132.892	Volume: 255.125
Hydrophobic surface: 432.23	Hydrophilic surface: 50.632

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.