MMsINC Database Search


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MMsINC code: MMs00937280

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C)c1ccc(cc1NC(=O)C=1c2c(cc(OC)c(OC)c2)C(=O)N(C=1)C)C

InChI:

InChI=1/C21H22N2O5/c1-12-6-7-17(26-3)16(8-12)22-20(24)15-11-23(2)21(25)14-10-19(28-5)18(27-4)9-13(14)15/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)=149.334 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.45107	SlogP: 3.08602	Reactive groups: 0

Topological Properties
Globularity: 0.0123374	Sterimol/B1: 2.28577	Sterimol/B2: 2.86667	Sterimol/B3: 3.08942
Sterimol/B4: 9.97763	Sterimol/L: 17.0214

Surface and Volume Properties
Accessible surface: 646.942	Positive charged surface: 490.685	Negative charged surface: 156.257	Volume: 360.625
Hydrophobic surface: 567.047	Hydrophilic surface: 79.895

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.