MMsINC Database Search


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MMsINC code: MMs00923896

Type: Neutral
Formula: C₂₁H₂₂N₂O₇

SMILES:

o1nc(cc1-c1cc(OC)c(OC)cc1)C(=O)Nc1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C21H22N2O7/c1-25-15-7-6-12(8-17(15)26-2)16-11-14(23-30-16)21(24)22-13-9-18(27-3)20(29-5)19(10-13)28-4/h6-11H,1-5H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.958 kcal/mol

Physical Properties
Molecular Weight: 414.414 g/mol	logS: -4.80122	SlogP: 3.6369	Reactive groups: 0

Topological Properties
Globularity: 0.0185652	Sterimol/B1: 2.60616	Sterimol/B2: 3.94281	Sterimol/B3: 4.15026
Sterimol/B4: 7.41533	Sterimol/L: 21.6423

Surface and Volume Properties
Accessible surface: 720.869	Positive charged surface: 558.498	Negative charged surface: 162.371	Volume: 379.25
Hydrophobic surface: 607.168	Hydrophilic surface: 113.701

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