MMsINC Database Search


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MMsINC code: MMs00796774

Type: Neutral
Formula: C₂₁H₂₁NO₆

SMILES:

O1c2c(C=C(C(=O)NCCc3cc(OC)c(OC)cc3)C1=O)cccc2OC

InChI:

InChI=1/C21H21NO6/c1-25-16-8-7-13(11-18(16)27-3)9-10-22-20(23)15-12-14-5-4-6-17(26-2)19(14)28-21(15)24/h4-8,11-12H,9-10H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.783 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -4.93367	SlogP: 2.37367	Reactive groups: 0

Topological Properties
Globularity: 0.0557223	Sterimol/B1: 2.53674	Sterimol/B2: 3.52067	Sterimol/B3: 6.00582
Sterimol/B4: 6.76451	Sterimol/L: 20.9764

Surface and Volume Properties
Accessible surface: 674.593	Positive charged surface: 479.505	Negative charged surface: 195.088	Volume: 358.75
Hydrophobic surface: 555.18	Hydrophilic surface: 119.413

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