MMsINC Database Search


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MMsINC code: MMs00063026

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)=70.8365 kcal/mol

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

Topological Properties
Globularity: 0.0638806	Sterimol/B1: 2.73007	Sterimol/B2: 3.43023	Sterimol/B3: 3.49513
Sterimol/B4: 5.39343	Sterimol/L: 13.3952

Surface and Volume Properties
Accessible surface: 438.616	Positive charged surface: 302.601	Negative charged surface: 136.015	Volume: 210.375
Hydrophobic surface: 329.288	Hydrophilic surface: 109.328

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.