MMsINC Database Search


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MMsINC code: MMs01310317

Type: Neutral
Formula: C₁₉H₂₇NO₆

SMILES:

O(C)c1c(OC)c(OC)ccc1C(OCC(=O)NCC1CCCCC1)=O

InChI:

InChI=1/C19H27NO6/c1-23-15-10-9-14(17(24-2)18(15)25-3)19(22)26-12-16(21)20-11-13-7-5-4-6-8-13/h9-10,13H,4-8,11-12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6022 kcal/mol

Physical Properties
Molecular Weight: 365.426 g/mol	logS: -4.26469	SlogP: 2.5657	Reactive groups: 0

Topological Properties
Globularity: 0.0277189	Sterimol/B1: 1.969	Sterimol/B2: 3.31443	Sterimol/B3: 3.44504
Sterimol/B4: 8.5375	Sterimol/L: 20.0572

Surface and Volume Properties
Accessible surface: 675.634	Positive charged surface: 546.853	Negative charged surface: 128.781	Volume: 355.5
Hydrophobic surface: 584.689	Hydrophilic surface: 90.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.