MMsINC Database Search


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MMsINC code: MMs02865548

Type: Neutral
Formula: C₁₄H₉NO₆

SMILES:

Oc1c2c(c([N+](=O)[O-])ccc2O)c(O)c2c1c(O)ccc2

InChI:

InChI=1/C14H9NO6/c16-8-3-1-2-6-10(8)14(19)12-9(17)5-4-7(15(20)21)11(12)13(6)18/h1-5,16-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.435 kcal/mol

Physical Properties
Molecular Weight: 287.227 g/mol	logS: -4.48307	SlogP: 2.7236	Reactive groups: 0

Topological Properties
Globularity: 0.020085	Sterimol/B1: 2.75601	Sterimol/B2: 2.77849	Sterimol/B3: 3.48077
Sterimol/B4: 6.35073	Sterimol/L: 12.5144

Surface and Volume Properties
Accessible surface: 446.447	Positive charged surface: 220.191	Negative charged surface: 204.114	Volume: 234.875
Hydrophobic surface: 242.608	Hydrophilic surface: 203.839

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.