MMsINC Database Search


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MMsINC code: MMs01451211

Type: Neutral
Formula: C₂₀H₂₁NO₈

SMILES:

O1c2cc(NC(=O)C(OC(=O)c3cc(OC)c(OC)c(OC)c3)C)ccc2OC1

InChI:

InChI=1/C20H21NO8/c1-11(19(22)21-13-5-6-14-15(9-13)28-10-27-14)29-20(23)12-7-16(24-2)18(26-4)17(8-12)25-3/h5-9,11H,10H2,1-4H3,(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.763 kcal/mol

Physical Properties
Molecular Weight: 403.387 g/mol	logS: -4.19649	SlogP: 2.6251	Reactive groups: 0

Topological Properties
Globularity: 0.0410854	Sterimol/B1: 2.26737	Sterimol/B2: 2.28463	Sterimol/B3: 5.02185
Sterimol/B4: 8.10311	Sterimol/L: 20.2068

Surface and Volume Properties
Accessible surface: 691.221	Positive charged surface: 512.941	Negative charged surface: 178.28	Volume: 360.875
Hydrophobic surface: 527.922	Hydrophilic surface: 163.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.