MMsINC Database Search


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MMsINC code: MMs02261353

Type: Neutral
Formula: C₈H₈NO₃+

SMILES:

O1c2[n+](CC1C(O)=O)cccc2

InChI:

InChI=1/C8H7NO3/c10-8(11)6-5-9-4-2-1-3-7(9)12-6/h1-4,6H,5H2/p+1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6782 kcal/mol

Physical Properties
Molecular Weight: 166.156 g/mol	logS: -0.50268	SlogP: 0.0861	Reactive groups: 0

Topological Properties
Globularity: 0.0441783	Sterimol/B1: 2.71091	Sterimol/B2: 3.1237	Sterimol/B3: 3.30627
Sterimol/B4: 4.5235	Sterimol/L: 11.5202

Surface and Volume Properties
Accessible surface: 343.531	Positive charged surface: 221.927	Negative charged surface: 121.603	Volume: 148.5
Hydrophobic surface: 197.587	Hydrophilic surface: 145.944

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

MMs02261354
NCID-ZINC01610515