MMsINC Database Search


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MMsINC code: MMs02571419

Type: Neutral
Formula: C₂₄H₁₇NO₆

SMILES:

O1c2c(ccc(OC(=O)c3cccc([N+](=O)[O-])c3C)c2C)C(=CC1=O)c1ccccc
1

InChI:

InChI=1/C24H17NO6/c1-14-17(9-6-10-20(14)25(28)29)24(27)30-21-12-11-18-19(16-7-4-3-5-8-16)13-22(26)31-23(18)15(21)2/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.628 kcal/mol

Physical Properties
Molecular Weight: 415.401 g/mol	logS: -7.77372	SlogP: 4.59883	Reactive groups: 0

Topological Properties
Globularity: 0.0852689	Sterimol/B1: 2.32072	Sterimol/B2: 3.35604	Sterimol/B3: 6.0994
Sterimol/B4: 7.10638	Sterimol/L: 18.7635

Surface and Volume Properties
Accessible surface: 652.919	Positive charged surface: 328.461	Negative charged surface: 324.458	Volume: 372.75
Hydrophobic surface: 507.96	Hydrophilic surface: 144.959

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.