MMsINC Database Search


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MMsINC code: MMs02389191

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

OC(=O)\C=C/c1cc(N)ccc1

InChI:

InChI=1/C9H9NO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,10H2,(H,11,12)/b5-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1198 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -1.58098	SlogP: 1.3666	Reactive groups: 0

Topological Properties
Globularity: 0.0880578	Sterimol/B1: 2.23935	Sterimol/B2: 2.53365	Sterimol/B3: 3.39142
Sterimol/B4: 5.55406	Sterimol/L: 11.1161

Surface and Volume Properties
Accessible surface: 347.789	Positive charged surface: 215.013	Negative charged surface: 132.775	Volume: 156.375
Hydrophobic surface: 204.906	Hydrophilic surface: 142.883

Pharmacophoric Properties
Hydrogen bond donors: 3	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.