MMsINC Database Search


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MMsINC code: MMs00606925

Type: Neutral
Formula: C₁₈H₂₇NO₂

SMILES:

O1CCC(CC1)(C(=O)N(CCC)CCC)c1ccccc1

InChI:

InChI=1/C18H27NO2/c1-3-12-19(13-4-2)17(20)18(10-14-21-15-11-18)16-8-6-5-7-9-16/h5-9H,3-4,10-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.616 kcal/mol

Physical Properties
Molecular Weight: 289.419 g/mol	logS: -2.98859	SlogP: 3.3834	Reactive groups: 0

Topological Properties
Globularity: 0.264975	Sterimol/B1: 3.21495	Sterimol/B2: 3.87726	Sterimol/B3: 4.56024
Sterimol/B4: 7.94916	Sterimol/L: 13.2362

Surface and Volume Properties
Accessible surface: 502.645	Positive charged surface: 372.367	Negative charged surface: 130.278	Volume: 302
Hydrophobic surface: 435.284	Hydrophilic surface: 67.361

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.