MMsINC Database Search


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MMsINC code: MMs01820653

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

OC(CCC(CCCC)C(=O)NCc1ccccc1)C

InChI:

InChI=1/C17H27NO2/c1-3-4-10-16(12-11-14(2)19)17(20)18-13-15-8-6-5-7-9-15/h5-9,14,16,19H,3-4,10-13H2,1-2H3,(H,18,20)/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1497 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -3.68857	SlogP: 3.5366	Reactive groups: 0

Topological Properties
Globularity: 0.0825728	Sterimol/B1: 2.50879	Sterimol/B2: 3.22082	Sterimol/B3: 3.97273
Sterimol/B4: 10.5887	Sterimol/L: 15.6726

Surface and Volume Properties
Accessible surface: 589.995	Positive charged surface: 413.657	Negative charged surface: 176.338	Volume: 305.125
Hydrophobic surface: 470.746	Hydrophilic surface: 119.249

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

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.