MMsINC Database Search


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MMsINC code: MMs02996903

Type: Neutral
Formula: C₂₂H₁₇NO₇

SMILES:

O(C(=O)c1ccccc1)c1cc(O)cc(O)c1C(=O)CCc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C22H17NO7/c24-17-12-19(26)21(20(13-17)30-22(27)15-4-2-1-3-5-15)18(25)11-8-14-6-9-16(10-7-14)23(28)29/h1-7,9-10,12-13,24,26H,8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.245 kcal/mol

Physical Properties
Molecular Weight: 407.378 g/mol	logS: -5.58147	SlogP: 4.04067	Reactive groups: 0

Topological Properties
Globularity: 0.0721074	Sterimol/B1: 2.35581	Sterimol/B2: 3.6516	Sterimol/B3: 3.91989
Sterimol/B4: 10.6099	Sterimol/L: 18.0017

Surface and Volume Properties
Accessible surface: 667.939	Positive charged surface: 343.971	Negative charged surface: 323.968	Volume: 360.375
Hydrophobic surface: 463.201	Hydrophilic surface: 204.738

Pharmacophoric Properties
Hydrogen bond donors: 2	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.