MMsINC Database Search


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MMsINC code: MMs01795906

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

O1C(Nc2ccc(cc2)C(OCC)=O)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C19H19NO6/c1-4-25-18(21)11-5-7-12(8-6-11)20-17-13-9-10-14(23-2)16(24-3)15(13)19(22)26-17/h5-10,17,20H,4H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5633 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -4.17024	SlogP: 3.2571	Reactive groups: 0

Topological Properties
Globularity: 0.0542056	Sterimol/B1: 2.08193	Sterimol/B2: 4.25043	Sterimol/B3: 5.27722
Sterimol/B4: 6.0342	Sterimol/L: 19.8953

Surface and Volume Properties
Accessible surface: 631.371	Positive charged surface: 436.598	Negative charged surface: 194.773	Volume: 329.5
Hydrophobic surface: 480.771	Hydrophilic surface: 150.6

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

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.