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MMsINC code: MMs01445133

Type: Neutral
Formula: C₂₀H₂₂N₂O₈

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)NCCc1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C20H22N2O8/c1-27-16-7-5-14(11-15(16)22(25)26)20(24)30-12-19(23)21-9-8-13-4-6-17(28-2)18(10-13)29-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.278 kcal/mol

Physical Properties
Molecular Weight: 418.402 g/mol	logS: -4.70992	SlogP: 2.13627	Reactive groups: 0

Topological Properties
Globularity: 0.0502398	Sterimol/B1: 1.969	Sterimol/B2: 4.4279	Sterimol/B3: 5.19431
Sterimol/B4: 7.40661	Sterimol/L: 22.6155

Surface and Volume Properties
Accessible surface: 728.208	Positive charged surface: 497.487	Negative charged surface: 230.721	Volume: 374
Hydrophobic surface: 536.476	Hydrophilic surface: 191.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.