MMsINC Database Search


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MMsINC code: MMs00655009

Type: Neutral
Formula: C₁₉H₂₉NO₅

SMILES:

O1CCCC1C(NC(=O)c1cc(OCC)c(OCC)c(OCC)c1)C

InChI:

InChI=1/C19H29NO5/c1-5-22-16-11-14(12-17(23-6-2)18(16)24-7-3)19(21)20-13(4)15-9-8-10-25-15/h11-13,15H,5-10H2,1-4H3,(H,20,21)/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5957 kcal/mol

Physical Properties
Molecular Weight: 351.443 g/mol	logS: -3.68601	SlogP: 3.18	Reactive groups: 0

Topological Properties
Globularity: 0.0737792	Sterimol/B1: 2.56651	Sterimol/B2: 3.76274	Sterimol/B3: 3.94649
Sterimol/B4: 10.0859	Sterimol/L: 15.7637

Surface and Volume Properties
Accessible surface: 668.526	Positive charged surface: 501.028	Negative charged surface: 167.498	Volume: 353.375
Hydrophobic surface: 530.916	Hydrophilic surface: 137.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.