MMsINC Database Search


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MMsINC code: MMs01809175

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)=32.284 kcal/mol

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

Topological Properties
Globularity: 0.0327132	Sterimol/B1: 2.30704	Sterimol/B2: 3.10957	Sterimol/B3: 3.20217
Sterimol/B4: 8.647	Sterimol/L: 18.4385

Surface and Volume Properties
Accessible surface: 605.406	Positive charged surface: 466.689	Negative charged surface: 138.717	Volume: 319
Hydrophobic surface: 456.733	Hydrophilic surface: 148.673

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

MMs01809176
IBS-ZINC02227722