MMsINC Database Search


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MMsINC code: MMs02314891

Type: Neutral
Formula: C₈H₇NO₅

SMILES:

O(C)c1ccc(C=O)c([N+](=O)[O-])c1O

InChI:

InChI=1/C8H7NO5/c1-14-6-3-2-5(4-10)7(8(6)11)9(12)13/h2-4,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2085 kcal/mol

Physical Properties
Molecular Weight: 197.146 g/mol	logS: -1.86965	SlogP: 1.1215	Reactive groups: 1

Topological Properties
Globularity: 0.0358705	Sterimol/B1: 2.77613	Sterimol/B2: 2.95039	Sterimol/B3: 4.23719
Sterimol/B4: 4.44401	Sterimol/L: 10.9744

Surface and Volume Properties
Accessible surface: 363.766	Positive charged surface: 202.718	Negative charged surface: 161.048	Volume: 160.875
Hydrophobic surface: 178.054	Hydrophilic surface: 185.712

Pharmacophoric Properties
Hydrogen bond donors: 1	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.