MMsINC Database Search


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MMsINC code: MMs00657123

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O(C(C(=O)Nc1cc(OC)c(OC)cc1C(OC)=O)C)c1ccccc1C

InChI:

InChI=1/C20H23NO6/c1-12-8-6-7-9-16(12)27-13(2)19(22)21-15-11-18(25-4)17(24-3)10-14(15)20(23)26-5/h6-11,13H,1-5H3,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.954 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -4.40186	SlogP: 3.20482	Reactive groups: 0

Topological Properties
Globularity: 0.0432957	Sterimol/B1: 2.39839	Sterimol/B2: 4.42099	Sterimol/B3: 4.66571
Sterimol/B4: 8.68203	Sterimol/L: 18.1036

Surface and Volume Properties
Accessible surface: 665.386	Positive charged surface: 492.937	Negative charged surface: 172.449	Volume: 354.375
Hydrophobic surface: 576.07	Hydrophilic surface: 89.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.