MMsINC Database Search


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MMsINC code: MMs02200410

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

OC1(CCCCC1)/C(/NO)=C\Cc1ccccc1

InChI:

InChI=1/C15H21NO2/c17-15(11-5-2-6-12-15)14(16-18)10-9-13-7-3-1-4-8-13/h1,3-4,7-8,10,16-18H,2,5-6,9,11-12H2/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.862 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -2.75463	SlogP: 2.78697	Reactive groups: 0

Topological Properties
Globularity: 0.195422	Sterimol/B1: 3.10477	Sterimol/B2: 3.63037	Sterimol/B3: 4.12085
Sterimol/B4: 6.98652	Sterimol/L: 12.521

Surface and Volume Properties
Accessible surface: 472.567	Positive charged surface: 310.935	Negative charged surface: 161.632	Volume: 253.25
Hydrophobic surface: 361.364	Hydrophilic surface: 111.203

Pharmacophoric Properties
Hydrogen bond donors: 3	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.