MMsINC Database Search


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MMsINC code: MMs00530961

Type: Neutral
Formula: C₁₉H₂₃NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCCOc1cc(OC)ccc1

InChI:

InChI=1/C19H23NO6/c1-22-14-6-5-7-15(12-14)26-9-8-20-19(21)13-10-16(23-2)18(25-4)17(11-13)24-3/h5-7,10-12H,8-9H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.655 kcal/mol

Physical Properties
Molecular Weight: 361.394 g/mol	logS: -3.57725	SlogP: 2.5298	Reactive groups: 0

Topological Properties
Globularity: 0.0496039	Sterimol/B1: 2.18725	Sterimol/B2: 3.03672	Sterimol/B3: 5.06914
Sterimol/B4: 7.48971	Sterimol/L: 18.4899

Surface and Volume Properties
Accessible surface: 665.529	Positive charged surface: 524.556	Negative charged surface: 140.973	Volume: 345.125
Hydrophobic surface: 591.112	Hydrophilic surface: 74.417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.