MMsINC Database Search


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MMsINC code: MMs01262032

Type: Tautomer
Formula: C₁₉H₃₁NO₃

SMILES:

O(CC(O)CN(CCC)CCC)c1ccc(cc1)CCC(=O)C

InChI:

InChI=1/C19H31NO3/c1-4-12-20(13-5-2)14-18(22)15-23-19-10-8-17(9-11-19)7-6-16(3)21/h8-11,18,22H,4-7,12-15H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7043 kcal/mol

Physical Properties
Molecular Weight: 321.461 g/mol	logS: -2.44423	SlogP: 3.06987	Reactive groups: 1

Topological Properties
Globularity: 0.0458591	Sterimol/B1: 2.43322	Sterimol/B2: 3.59467	Sterimol/B3: 4.59311
Sterimol/B4: 8.51264	Sterimol/L: 20.2177

Surface and Volume Properties
Accessible surface: 677.539	Positive charged surface: 474.35	Negative charged surface: 203.188	Volume: 349
Hydrophobic surface: 547.43	Hydrophilic surface: 130.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01262031
ENAMINE-ZINC02630742