MMsINC Database Search


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MMsINC code: MMs03782963

Type: Neutral
Formula: C₁₃H₇NO₆

SMILES:

O1c2c(C(O)=C3C1=CC=CC3=O)c(O)ccc2[N+](=O)[O-]

InChI:

InChI=1/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,16-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6078 kcal/mol

Physical Properties
Molecular Weight: 273.2 g/mol	logS: -4.05302	SlogP: 1.9847	Reactive groups: 1

Topological Properties
Globularity: 0.00724027	Sterimol/B1: 2.12024	Sterimol/B2: 2.21048	Sterimol/B3: 4.07505
Sterimol/B4: 5.81585	Sterimol/L: 12.2925

Surface and Volume Properties
Accessible surface: 425.771	Positive charged surface: 217.55	Negative charged surface: 208.221	Volume: 217.625
Hydrophobic surface: 241.481	Hydrophilic surface: 184.29

Pharmacophoric Properties
Hydrogen bond donors: 3	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.