MMsINC Database Search


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MMsINC code: MMs01831359

Type: Neutral
Formula: C₂₁H₂₂N₂O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1c2cc(ccc2[nH]c1C(OC)=O)C

InChI:

InChI=1/C21H22N2O6/c1-11-6-7-14-13(8-11)17(18(22-14)21(25)29-5)23-20(24)12-9-15(26-2)19(28-4)16(10-12)27-3/h6-10,22H,1-5H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.022 kcal/mol

Physical Properties
Molecular Weight: 398.415 g/mol	logS: -4.80448	SlogP: 3.54102	Reactive groups: 0

Topological Properties
Globularity: 0.0442127	Sterimol/B1: 1.99526	Sterimol/B2: 2.99725	Sterimol/B3: 3.94658
Sterimol/B4: 11.7368	Sterimol/L: 16.6799

Surface and Volume Properties
Accessible surface: 676.448	Positive charged surface: 512.798	Negative charged surface: 157.873	Volume: 369.625
Hydrophobic surface: 573.765	Hydrophilic surface: 102.683

Pharmacophoric Properties
Hydrogen bond donors: 2	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.