MMsINC Database Search


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MMsINC code: MMs02435680

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

Oc1cc(ccc1)C(OC)=N

InChI:

InChI=1/C8H9NO2/c1-11-8(9)6-3-2-4-7(10)5-6/h2-5,9-10H,1H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6511 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.60542	SlogP: 1.36397	Reactive groups: 0

Topological Properties
Globularity: 0.0153503	Sterimol/B1: 1.74792	Sterimol/B2: 2.27283	Sterimol/B3: 2.47355
Sterimol/B4: 5.93974	Sterimol/L: 11.0889

Surface and Volume Properties
Accessible surface: 339.777	Positive charged surface: 224.869	Negative charged surface: 114.908	Volume: 148.25
Hydrophobic surface: 240.374	Hydrophilic surface: 99.403

Pharmacophoric Properties
Hydrogen bond donors: 2	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.