MMsINC Database Search


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MMsINC code: MMs01408013

Type: Neutral
Formula: C₂₀H₂₂N₂O₈

SMILES:

O(CC)c1ccc(cc1OC)C(OC(C(=O)Nc1cc([N+](=O)[O-])ccc1OC)C)=O

InChI:

InChI=1/C20H22N2O8/c1-5-29-17-8-6-13(10-18(17)28-4)20(24)30-12(2)19(23)21-15-11-14(22(25)26)7-9-16(15)27-3/h6-12H,5H2,1-4H3,(H,21,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.114 kcal/mol

Physical Properties
Molecular Weight: 418.402 g/mol	logS: -5.35883	SlogP: 3.1947	Reactive groups: 0

Topological Properties
Globularity: 0.0432605	Sterimol/B1: 2.65637	Sterimol/B2: 3.68679	Sterimol/B3: 4.8575
Sterimol/B4: 7.64825	Sterimol/L: 19.4465

Surface and Volume Properties
Accessible surface: 719.616	Positive charged surface: 463.127	Negative charged surface: 256.489	Volume: 374.5
Hydrophobic surface: 508.982	Hydrophilic surface: 210.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.