MMsINC Database Search


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MMsINC code: MMs00701900

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O1c2cc(ccc2OC1)CNC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C20H21NO6/c1-23-17-8-13(9-18(24-2)20(17)25-3)5-7-19(22)21-11-14-4-6-15-16(10-14)27-12-26-15/h4-10H,11-12H2,1-3H3,(H,21,22)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.135 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -3.91097	SlogP: 3.0371	Reactive groups: 0

Topological Properties
Globularity: 0.033516	Sterimol/B1: 2.04689	Sterimol/B2: 3.08398	Sterimol/B3: 4.51448
Sterimol/B4: 8.56787	Sterimol/L: 19.6883

Surface and Volume Properties
Accessible surface: 677.476	Positive charged surface: 499.081	Negative charged surface: 178.394	Volume: 348
Hydrophobic surface: 545.373	Hydrophilic surface: 132.103

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.