MMsINC Database Search


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MMsINC code: MMs03645343

Type: Neutral
Formula: C₁₉H₂₇NO₄

SMILES:

O(C)c1cc(OC)ccc1C1N(CCC2(O)C1CCCC2)C(=O)C

InChI:

InChI=1/C19H27NO4/c1-13(21)20-11-10-19(22)9-5-4-6-16(19)18(20)15-8-7-14(23-2)12-17(15)24-3/h7-8,12,16,18,22H,4-6,9-11H2,1-3H3/t16-,18+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.927 kcal/mol

Physical Properties
Molecular Weight: 333.428 g/mol	logS: -3.02691	SlogP: 3.0139	Reactive groups: 0

Topological Properties
Globularity: 0.329205	Sterimol/B1: 2.16288	Sterimol/B2: 4.89782	Sterimol/B3: 5.57589
Sterimol/B4: 7.84082	Sterimol/L: 13.8586

Surface and Volume Properties
Accessible surface: 558.075	Positive charged surface: 451.51	Negative charged surface: 106.565	Volume: 322.375
Hydrophobic surface: 497.094	Hydrophilic surface: 60.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.