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MMsINC code: MMs01809173

Type: Neutral
Formula: C₁₇H₃₁NO₃

SMILES:

OC(=O)C(C(CC(=O)NC1CCCCC1)C)CCCCC

InChI:

InChI=1/C17H31NO3/c1-3-4-6-11-15(17(20)21)13(2)12-16(19)18-14-9-7-5-8-10-14/h13-15H,3-12H2,1-2H3,(H,18,19)(H,20,21)/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4998 kcal/mol

Physical Properties
Molecular Weight: 297.439 g/mol	logS: -3.97357	SlogP: 3.7426	Reactive groups: 0

Topological Properties
Globularity: 0.0600162	Sterimol/B1: 2.36779	Sterimol/B2: 3.52074	Sterimol/B3: 4.208
Sterimol/B4: 8.42636	Sterimol/L: 18.4302

Surface and Volume Properties
Accessible surface: 601.619	Positive charged surface: 454.519	Negative charged surface: 147.101	Volume: 318.375
Hydrophobic surface: 449.983	Hydrophilic surface: 151.636

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01809174
IBS-ZINC02227721