MMsINC Database Search


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MMsINC code: MMs00191728

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O1c2c(OCC1C(NC(=O)Cc1cc(OC)c(OC)cc1)C)cccc2

InChI:

InChI=1/C20H23NO5/c1-13(19-12-25-16-6-4-5-7-17(16)26-19)21-20(22)11-14-8-9-15(23-2)18(10-14)24-3/h4-10,13,19H,11-12H2,1-3H3,(H,21,22)/t13-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.654 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.06439	SlogP: 2.59097	Reactive groups: 0

Topological Properties
Globularity: 0.0548399	Sterimol/B1: 1.969	Sterimol/B2: 2.39949	Sterimol/B3: 5.04277
Sterimol/B4: 8.06478	Sterimol/L: 19.6595

Surface and Volume Properties
Accessible surface: 650.488	Positive charged surface: 477.372	Negative charged surface: 173.116	Volume: 345.625
Hydrophobic surface: 574.96	Hydrophilic surface: 75.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.