MMsINC Database Search


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MMsINC code: MMs01451302

Type: Neutral
Formula: C₁₉H₂₁NO₇

SMILES:

O(C)c1c(OC)cc(cc1OC)C(OCC(=O)Nc1cc(OC)ccc1)=O

InChI:

InChI=1/C19H21NO7/c1-23-14-7-5-6-13(10-14)20-17(21)11-27-19(22)12-8-15(24-2)18(26-4)16(9-12)25-3/h5-10H,11H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.374 kcal/mol

Physical Properties
Molecular Weight: 375.377 g/mol	logS: -3.96456	SlogP: 2.5165	Reactive groups: 0

Topological Properties
Globularity: 0.0158939	Sterimol/B1: 2.3895	Sterimol/B2: 3.64711	Sterimol/B3: 4.82229
Sterimol/B4: 5.70678	Sterimol/L: 20.6567

Surface and Volume Properties
Accessible surface: 673.54	Positive charged surface: 519.346	Negative charged surface: 154.194	Volume: 347
Hydrophobic surface: 558.46	Hydrophilic surface: 115.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.