MMsINC Database Search


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MMsINC code: MMs02266937

Type: Neutral
Formula: C₈H₇NO₅

SMILES:

O([N+](=O)[O-])C(C(O)=O)c1ccccc1

InChI:

InChI=1/C8H7NO5/c10-8(11)7(14-9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0959 kcal/mol

Physical Properties
Molecular Weight: 197.146 g/mol	logS: -2.24777	SlogP: 1.1161	Reactive groups: 1

Topological Properties
Globularity: 0.193938	Sterimol/B1: 3.08575	Sterimol/B2: 3.52475	Sterimol/B3: 3.74835
Sterimol/B4: 4.362	Sterimol/L: 11.1317

Surface and Volume Properties
Accessible surface: 371.383	Positive charged surface: 150.707	Negative charged surface: 220.676	Volume: 162.625
Hydrophobic surface: 190.863	Hydrophilic surface: 180.52

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02266938
NCID-ZINC01617968