MMsINC Database Search


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MMsINC code: MMs01225635

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

O(C)c1cc(ccc1OC)C(OCC(=O)Nc1ccc(OC)cc1)=O

InChI:

InChI=1/C18H19NO6/c1-22-14-7-5-13(6-8-14)19-17(20)11-25-18(21)12-4-9-15(23-2)16(10-12)24-3/h4-10H,11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.95 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -3.91418	SlogP: 2.5079	Reactive groups: 0

Topological Properties
Globularity: 0.0116079	Sterimol/B1: 2.54739	Sterimol/B2: 3.30258	Sterimol/B3: 4.26603
Sterimol/B4: 5.29058	Sterimol/L: 20.3697

Surface and Volume Properties
Accessible surface: 631.471	Positive charged surface: 459.771	Negative charged surface: 171.7	Volume: 321.375
Hydrophobic surface: 518.886	Hydrophilic surface: 112.585

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.