MMsINC Database Search


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MMsINC code: MMs03078722

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

OC(=O)C\C=C\c1cccnc1

InChI:

InChI=1/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12)/b3-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8923 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -0.48388	SlogP: 1.5695	Reactive groups: 0

Topological Properties
Globularity: 0.0380934	Sterimol/B1: 2.54427	Sterimol/B2: 3.08132	Sterimol/B3: 3.36025
Sterimol/B4: 4.01841	Sterimol/L: 12.8214

Surface and Volume Properties
Accessible surface: 364.374	Positive charged surface: 240.021	Negative charged surface: 124.353	Volume: 159.75
Hydrophobic surface: 241.026	Hydrophilic surface: 123.348

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03078725
PUBCHEM-ZINC03869628