MMsINC Database Search


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MMsINC code: MMs02391909

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)=82.3296 kcal/mol

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

Topological Properties
Globularity: 0.0227074	Sterimol/B1: 2.3629	Sterimol/B2: 2.38507	Sterimol/B3: 3.06622
Sterimol/B4: 5.65276	Sterimol/L: 11.5944

Surface and Volume Properties
Accessible surface: 354.484	Positive charged surface: 252.142	Negative charged surface: 102.342	Volume: 154.5
Hydrophobic surface: 202.619	Hydrophilic surface: 151.865

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.