MMsINC Database Search


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MMsINC code: MMs02240454

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

O(C(=O)\C=C\c1[n+]([O-])cccc1)C

InChI:

InChI=1/C9H9NO3/c1-13-9(11)6-5-8-4-2-3-7-10(8)12/h2-7H,1H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9565 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -1.5005	SlogP: 0.5062	Reactive groups: 0

Topological Properties
Globularity: 0.00731547	Sterimol/B1: 2.37309	Sterimol/B2: 2.37523	Sterimol/B3: 3.71614
Sterimol/B4: 4.64521	Sterimol/L: 13.4608

Surface and Volume Properties
Accessible surface: 379.912	Positive charged surface: 207.965	Negative charged surface: 171.946	Volume: 168.625
Hydrophobic surface: 295.559	Hydrophilic surface: 84.353

Pharmacophoric Properties
Hydrogen bond donors: 0	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.