MMsINC Database Search


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MMsINC code: MMs00063025

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

O(C)c1ccc(cc1)\C=C(/C#N)\C(OC)=O

InChI:

InChI=1/C12H11NO3/c1-15-11-5-3-9(4-6-11)7-10(8-13)12(14)16-2/h3-7H,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5882 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -2.70977	SlogP: 1.77518	Reactive groups: 0

Topological Properties
Globularity: 0.0187844	Sterimol/B1: 2.48571	Sterimol/B2: 3.05291	Sterimol/B3: 3.17167
Sterimol/B4: 5.4464	Sterimol/L: 15.1811

Surface and Volume Properties
Accessible surface: 442.815	Positive charged surface: 294.723	Negative charged surface: 148.092	Volume: 210.125
Hydrophobic surface: 332.204	Hydrophilic surface: 110.611

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.