MMsINC Database Search


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MMsINC code: MMs03275122

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

O(C)c1cccc(\C=C(\C#N)/C(OCC)=O)c1O

InChI:

InChI=1/C13H13NO4/c1-3-18-13(16)10(8-14)7-9-5-4-6-11(17-2)12(9)15/h4-7,15H,3H2,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6237 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -2.67503	SlogP: 1.87088	Reactive groups: 0

Topological Properties
Globularity: 0.0210037	Sterimol/B1: 2.54023	Sterimol/B2: 3.04587	Sterimol/B3: 3.85525
Sterimol/B4: 4.59134	Sterimol/L: 16.7349

Surface and Volume Properties
Accessible surface: 488.962	Positive charged surface: 323.635	Negative charged surface: 165.327	Volume: 234.625
Hydrophobic surface: 315.157	Hydrophilic surface: 173.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.