MMsINC Database Search


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MMsINC code: MMs00285346

Type: Neutral
Formula: C₂₃H₁₆N₂O₅

SMILES:

O1c2c(C=C(c3ccc(NC(=O)c4cc([N+](=O)[O-])c(cc4)C)cc3)C1=O)ccc
c2

InChI:

InChI=1/C23H16N2O5/c1-14-6-7-17(13-20(14)25(28)29)22(26)24-18-10-8-15(9-11-18)19-12-16-4-2-3-5-21(16)30-23(19)27/h2-13H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.11 kcal/mol

Physical Properties
Molecular Weight: 400.39 g/mol	logS: -7.46918	SlogP: 4.61512	Reactive groups: 0

Topological Properties
Globularity: 0.0282435	Sterimol/B1: 3.42993	Sterimol/B2: 3.80319	Sterimol/B3: 4.66803
Sterimol/B4: 5.37231	Sterimol/L: 21.5813

Surface and Volume Properties
Accessible surface: 661.983	Positive charged surface: 318.642	Negative charged surface: 343.34	Volume: 359.25
Hydrophobic surface: 497.369	Hydrophilic surface: 164.614

Pharmacophoric Properties
Hydrogen bond donors: 1	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.