MMsINC Database Search


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MMsINC code: MMs00119858

Type: Neutral
Formula: C₁₃H₉NO₆

SMILES:

o1cccc1C(OCC(=O)c1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C13H9NO6/c15-11(8-20-13(16)12-5-2-6-19-12)9-3-1-4-10(7-9)14(17)18/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6753 kcal/mol

Physical Properties
Molecular Weight: 275.216 g/mol	logS: -4.40766	SlogP: 2.2275	Reactive groups: 0

Topological Properties
Globularity: 0.00304827	Sterimol/B1: 2.37414	Sterimol/B2: 2.37496	Sterimol/B3: 2.53661
Sterimol/B4: 6.29547	Sterimol/L: 17.3847

Surface and Volume Properties
Accessible surface: 489.657	Positive charged surface: 204.298	Negative charged surface: 285.36	Volume: 234.125
Hydrophobic surface: 317.382	Hydrophilic surface: 172.275

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.