MMsINC Database Search


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MMsINC code: MMs01447544

Type: Neutral
Formula: C₂₀H₂₁NO₇

SMILES:

O(C)c1cc(OC)c(OC)cc1C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O

InChI:

InChI=1/C20H21NO7/c1-12(22)13-6-5-7-14(8-13)21-19(23)11-28-20(24)15-9-17(26-3)18(27-4)10-16(15)25-2/h5-10H,11H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.726 kcal/mol

Physical Properties
Molecular Weight: 387.388 g/mol	logS: -4.22645	SlogP: 2.7105	Reactive groups: 0

Topological Properties
Globularity: 0.0187475	Sterimol/B1: 2.37598	Sterimol/B2: 3.56301	Sterimol/B3: 3.80306
Sterimol/B4: 7.65223	Sterimol/L: 19.0183

Surface and Volume Properties
Accessible surface: 681.806	Positive charged surface: 494.607	Negative charged surface: 187.199	Volume: 356.875
Hydrophobic surface: 540.775	Hydrophilic surface: 141.031

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.