MMsINC Database Search


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MMsINC code: MMs01411247

Type: Neutral
Formula: C₂₀H₂₃NO₇

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(OCc1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C20H23NO7/c1-4-25-17-11-15(12-18(26-5-2)19(17)27-6-3)20(22)28-13-14-8-7-9-16(10-14)21(23)24/h7-12H,4-6,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.395 kcal/mol

Physical Properties
Molecular Weight: 389.404 g/mol	logS: -5.45751	SlogP: 4.4143	Reactive groups: 0

Topological Properties
Globularity: 0.0587423	Sterimol/B1: 2.57271	Sterimol/B2: 4.35941	Sterimol/B3: 4.58193
Sterimol/B4: 9.97829	Sterimol/L: 17.7047

Surface and Volume Properties
Accessible surface: 714.969	Positive charged surface: 444.807	Negative charged surface: 270.162	Volume: 364
Hydrophobic surface: 508.087	Hydrophilic surface: 206.882

Pharmacophoric Properties
Hydrogen bond donors: 0	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.