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MMsINC code: MMs03173125

Type: Neutral
Formula: C₁₀H₉NO₃

SMILES:

Oc1ccccc1CC(C#N)C(O)=O

InChI:

InChI=1/C10H9NO3/c11-6-8(10(13)14)5-7-3-1-2-4-9(7)12/h1-4,8,12H,5H2,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3157 kcal/mol

Physical Properties
Molecular Weight: 191.186 g/mol	logS: -1.18765	SlogP: 1.15905	Reactive groups: 0

Topological Properties
Globularity: 0.101805	Sterimol/B1: 2.96089	Sterimol/B2: 3.01531	Sterimol/B3: 3.56939
Sterimol/B4: 5.36204	Sterimol/L: 12.1467

Surface and Volume Properties
Accessible surface: 378.777	Positive charged surface: 199.158	Negative charged surface: 179.619	Volume: 176.75
Hydrophobic surface: 189.373	Hydrophilic surface: 189.404

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03173126
PUBCHEM-ZINC04798952