MMsINC Database Search


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MMsINC code: MMs01482829

Type: Neutral
Formula: C₂₁H₁₃NO₆

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H13NO6/c23-19-11-15(12-27-21(24)14-5-8-16(9-6-14)22(25)26)20-17-4-2-1-3-13(17)7-10-18(20)28-19/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.071 kcal/mol

Physical Properties
Molecular Weight: 375.336 g/mol	logS: -7.62477	SlogP: 3.9074	Reactive groups: 0

Topological Properties
Globularity: 0.0141908	Sterimol/B1: 2.4818	Sterimol/B2: 2.67293	Sterimol/B3: 2.89222
Sterimol/B4: 8.68204	Sterimol/L: 18.0828

Surface and Volume Properties
Accessible surface: 590.797	Positive charged surface: 254.511	Negative charged surface: 326.645	Volume: 327
Hydrophobic surface: 404.529	Hydrophilic surface: 186.268

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.