MMsINC Database Search


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MMsINC code: MMs02314892

Type: Neutral
Formula: C₈H₇NO₅

SMILES:

O(C)c1c([N+](=O)[O-])cc(cc1O)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9226 kcal/mol

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

Topological Properties
Globularity: 0.0418648	Sterimol/B1: 2.15327	Sterimol/B2: 2.99025	Sterimol/B3: 3.94025
Sterimol/B4: 5.57031	Sterimol/L: 11.2963

Surface and Volume Properties
Accessible surface: 356.87	Positive charged surface: 200.029	Negative charged surface: 156.841	Volume: 160.125
Hydrophobic surface: 174.102	Hydrophilic surface: 182.768

Pharmacophoric Properties
Hydrogen bond donors: 1	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.