MMsINC Database Search


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MMsINC code: MMs00676120

Type: Neutral
Formula: C₂₂H₁₇NO₆

SMILES:

O(c1ccc(cc1)C(Oc1ccc(cc1)C(=O)CC)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C22H17NO6/c1-2-21(24)15-3-9-20(10-4-15)29-22(25)16-5-11-18(12-6-16)28-19-13-7-17(8-14-19)23(26)27/h3-14H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.182 kcal/mol

Physical Properties
Molecular Weight: 391.379 g/mol	logS: -6.58592	SlogP: 5.199	Reactive groups: 0

Topological Properties
Globularity: 0.0232305	Sterimol/B1: 3.57264	Sterimol/B2: 3.92278	Sterimol/B3: 4.32066
Sterimol/B4: 5.0891	Sterimol/L: 22.495

Surface and Volume Properties
Accessible surface: 671.573	Positive charged surface: 341.015	Negative charged surface: 330.558	Volume: 355.25
Hydrophobic surface: 504.55	Hydrophilic surface: 167.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.