MMsINC Database Search


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MMsINC code: MMs00958436

Type: Neutral
Formula: C₂₁H₂₂N₂O₆

SMILES:

O(C)c1cc(NC(=O)C=2c3c(cc(OC)c(OC)c3)C(=O)N(C=2)C)ccc1OC

InChI:

InChI=1/C21H22N2O6/c1-23-11-15(13-9-18(28-4)19(29-5)10-14(13)21(23)25)20(24)22-12-6-7-16(26-2)17(8-12)27-3/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)=150.166 kcal/mol

Physical Properties
Molecular Weight: 398.415 g/mol	logS: -4.02753	SlogP: 2.7862	Reactive groups: 0

Topological Properties
Globularity: 0.0269998	Sterimol/B1: 1.969	Sterimol/B2: 2.68954	Sterimol/B3: 4.10188
Sterimol/B4: 10.8141	Sterimol/L: 18.2207

Surface and Volume Properties
Accessible surface: 668.915	Positive charged surface: 527.48	Negative charged surface: 141.435	Volume: 369
Hydrophobic surface: 572.719	Hydrophilic surface: 96.196

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.