MMsINC Database Search


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MMsINC code: MMs01924184

Type: Neutral
Formula: C₂₃H₁₇NO₆

SMILES:

O1C=C(C(=O)c2c1cc(OCc1ccc([N+](=O)[O-])cc1)cc2)c1ccc(OC)cc1

InChI:

InChI=1/C23H17NO6/c1-28-18-8-4-16(5-9-18)21-14-30-22-12-19(10-11-20(22)23(21)25)29-13-15-2-6-17(7-3-15)24(26)27/h2-12,14H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.434 kcal/mol

Physical Properties
Molecular Weight: 403.39 g/mol	logS: -6.91817	SlogP: 5.065	Reactive groups: 1

Topological Properties
Globularity: 0.0222072	Sterimol/B1: 2.67724	Sterimol/B2: 3.32353	Sterimol/B3: 3.70751
Sterimol/B4: 4.93122	Sterimol/L: 23.919

Surface and Volume Properties
Accessible surface: 671.409	Positive charged surface: 352.638	Negative charged surface: 318.771	Volume: 365.25
Hydrophobic surface: 540.086	Hydrophilic surface: 131.323

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

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Ions/Tautomers related molecules: no related molecules available.