MMsINC Database Search


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MMsINC code: MMs01442901

Type: Neutral
Formula: C₂₂H₁₉NO₆

SMILES:

Oc1c2c(ccc1C(OCC(=O)Nc1ccccc1C(OCC)=O)=O)cccc2

InChI:

InChI=1/C22H19NO6/c1-2-28-21(26)16-9-5-6-10-18(16)23-19(24)13-29-22(27)17-12-11-14-7-3-4-8-15(14)20(17)25/h3-12,25H,2,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.725 kcal/mol

Physical Properties
Molecular Weight: 393.395 g/mol	logS: -5.98791	SlogP: 3.5176	Reactive groups: 0

Topological Properties
Globularity: 0.0244274	Sterimol/B1: 2.45901	Sterimol/B2: 2.55231	Sterimol/B3: 4.46506
Sterimol/B4: 8.6261	Sterimol/L: 21.1051

Surface and Volume Properties
Accessible surface: 683.72	Positive charged surface: 412.405	Negative charged surface: 261.112	Volume: 363.5
Hydrophobic surface: 526.595	Hydrophilic surface: 157.125

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.