MMsINC Database Search


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MMsINC code: MMs00188730

Type: Neutral
Formula: C₂₂H₁₅NO₆

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OCc1ccc([N+](=O)[O-])cc1)c2

InChI:

InChI=1/C22H15NO6/c24-18-10-17(28-13-14-6-8-16(9-7-14)23(26)27)11-21-22(18)19(25)12-20(29-21)15-4-2-1-3-5-15/h1-12,24H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.537 kcal/mol

Physical Properties
Molecular Weight: 389.363 g/mol	logS: -6.79505	SlogP: 4.762	Reactive groups: 1

Topological Properties
Globularity: 0.0251874	Sterimol/B1: 3.06204	Sterimol/B2: 3.58618	Sterimol/B3: 3.68347
Sterimol/B4: 8.24323	Sterimol/L: 20.3092

Surface and Volume Properties
Accessible surface: 637.986	Positive charged surface: 314.407	Negative charged surface: 323.579	Volume: 343.875
Hydrophobic surface: 466.359	Hydrophilic surface: 171.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.