MMsINC Database Search


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MMsINC code: MMs00435429

Type: Neutral
Formula: C₂₂H₁₄N₂O₅

SMILES:

O1c2c(C=C(c3ccc(\N=C\c4cc([N+](=O)[O-])ccc4O)cc3)C1=O)cccc2

InChI:

InChI=1/C22H14N2O5/c25-20-10-9-18(24(27)28)11-16(20)13-23-17-7-5-14(6-8-17)19-12-15-3-1-2-4-21(15)29-22(19)26/h1-13,25H/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.463 kcal/mol

Physical Properties
Molecular Weight: 386.363 g/mol	logS: -6.90151	SlogP: 4.5106	Reactive groups: 0

Topological Properties
Globularity: 0.0373323	Sterimol/B1: 2.74873	Sterimol/B2: 4.15993	Sterimol/B3: 4.78231
Sterimol/B4: 5.62135	Sterimol/L: 21.4612

Surface and Volume Properties
Accessible surface: 650.567	Positive charged surface: 316.296	Negative charged surface: 334.271	Volume: 344.125
Hydrophobic surface: 462.928	Hydrophilic surface: 187.639

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.