MMsINC Database Search


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MMsINC code: MMs03759069

Type: Neutral
Formula: C₁₅H₉NO₆

SMILES:

O1c2c(cccc2C(OC)=O)C(=O)c2cc([N+](=O)[O-])ccc12

InChI:

InChI=1/C15H9NO6/c1-21-15(18)10-4-2-3-9-13(17)11-7-8(16(19)20)5-6-12(11)22-14(9)10/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6656 kcal/mol

Physical Properties
Molecular Weight: 299.238 g/mol	logS: -5.1786	SlogP: 2.7181	Reactive groups: 0

Topological Properties
Globularity: 0.00763666	Sterimol/B1: 2.09743	Sterimol/B2: 2.28537	Sterimol/B3: 2.44698
Sterimol/B4: 7.64411	Sterimol/L: 15.3262

Surface and Volume Properties
Accessible surface: 493.611	Positive charged surface: 266.309	Negative charged surface: 227.301	Volume: 249.875
Hydrophobic surface: 338.652	Hydrophilic surface: 154.959

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.