MMsINC Database Search


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MMsINC code: MMs02361096

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

O(C)c1cc(ccc1O)\C=N\O

InChI:

InChI=1/C8H9NO3/c1-12-8-4-6(5-9-11)2-3-7(8)10/h2-5,10-11H,1H3/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3215 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -0.89464	SlogP: 1.2089	Reactive groups: 0

Topological Properties
Globularity: 0.0166351	Sterimol/B1: 1.969	Sterimol/B2: 2.35202	Sterimol/B3: 2.39688
Sterimol/B4: 6.56029	Sterimol/L: 11.8701

Surface and Volume Properties
Accessible surface: 366.53	Positive charged surface: 254.964	Negative charged surface: 111.566	Volume: 156
Hydrophobic surface: 211.605	Hydrophilic surface: 154.925

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.