MMsINC Database Search


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MMsINC code: MMs02213584

Type: Neutral
Formula: C₈H₇NO₅

SMILES:

O(C)c1c([N+](=O)[O-])c(ccc1O)C=O

InChI:

InChI=1/C8H7NO5/c1-14-8-6(11)3-2-5(4-10)7(8)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)=57.5142 kcal/mol

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

Topological Properties
Globularity: 0.0889049	Sterimol/B1: 2.12396	Sterimol/B2: 3.77377	Sterimol/B3: 3.86711
Sterimol/B4: 5.54389	Sterimol/L: 10.789

Surface and Volume Properties
Accessible surface: 357.87	Positive charged surface: 201.671	Negative charged surface: 156.199	Volume: 161.5
Hydrophobic surface: 178.718	Hydrophilic surface: 179.152

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.