MMsINC Database Search


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MMsINC code: MMs02689675

Type: Neutral
Formula: C₁₆H₉NO₆

SMILES:

O1\C(\c2c(cc([N+](=O)[O-])cc2)C1=O)=C\c1cc2OCOc2cc1

InChI:

InChI=1/C16H9NO6/c18-16-12-7-10(17(19)20)2-3-11(12)14(23-16)5-9-1-4-13-15(6-9)22-8-21-13/h1-7H,8H2/b14-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.577 kcal/mol

Physical Properties
Molecular Weight: 311.249 g/mol	logS: -5.29382	SlogP: 2.992	Reactive groups: 0

Topological Properties
Globularity: 0.0481422	Sterimol/B1: 2.3631	Sterimol/B2: 4.098	Sterimol/B3: 4.58894
Sterimol/B4: 5.78462	Sterimol/L: 14.6211

Surface and Volume Properties
Accessible surface: 486.605	Positive charged surface: 243.406	Negative charged surface: 243.199	Volume: 256.625
Hydrophobic surface: 277.589	Hydrophilic surface: 209.016

Pharmacophoric Properties
Hydrogen bond donors: 0	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.