MMsINC Database Search


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MMsINC code: MMs00269167

Type: Neutral
Formula: C₁₆H₂₉NO₃

SMILES:

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

InChI:

InChI=1/C16H29NO3/c1-3-4-10-14(16(19)20)12(2)11-15(18)17-13-8-6-5-7-9-13/h12-14H,3-11H2,1-2H3,(H,17,18)(H,19,20)/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6385 kcal/mol

Physical Properties
Molecular Weight: 283.412 g/mol	logS: -3.45835	SlogP: 3.3525	Reactive groups: 0

Topological Properties
Globularity: 0.0666674	Sterimol/B1: 2.32416	Sterimol/B2: 3.79417	Sterimol/B3: 3.88168
Sterimol/B4: 7.31908	Sterimol/L: 17.3925

Surface and Volume Properties
Accessible surface: 574.314	Positive charged surface: 431.584	Negative charged surface: 142.731	Volume: 300.375
Hydrophobic surface: 422.758	Hydrophilic surface: 151.556

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

MMs00269168
ASINEX-ZINC02329722