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MMsINC code: MMs00705372

Type: Neutral
Formula: C₁₇H₃₁NO₃

SMILES:

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

InChI:

InChI=1/C17H31NO3/c1-12(2)9-10-15(17(20)21)13(3)11-16(19)18-14-7-5-4-6-8-14/h12-15H,4-11H2,1-3H3,(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)=29.264 kcal/mol

Physical Properties
Molecular Weight: 297.439 g/mol	logS: -3.97357	SlogP: 3.5985	Reactive groups: 0

Topological Properties
Globularity: 0.06499	Sterimol/B1: 2.3272	Sterimol/B2: 3.69584	Sterimol/B3: 4.00173
Sterimol/B4: 8.19059	Sterimol/L: 17.4089

Surface and Volume Properties
Accessible surface: 588.95	Positive charged surface: 436.348	Negative charged surface: 152.602	Volume: 318.125
Hydrophobic surface: 421.557	Hydrophilic surface: 167.393

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

MMs00705373
CHEMBRIDGE-ZINC02250490