MMsINC Database Search


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MMsINC code: MMs02262837

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

Oc1ccccc1/C(=C(\C#N)/C(OCC)=O)/C

InChI:

InChI=1/C13H13NO3/c1-3-17-13(16)11(8-14)9(2)10-6-4-5-7-12(10)15/h4-7,15H,3H2,1-2H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2623 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -2.95505	SlogP: 2.25238	Reactive groups: 0

Topological Properties
Globularity: 0.154519	Sterimol/B1: 3.79328	Sterimol/B2: 3.89314	Sterimol/B3: 4.01281
Sterimol/B4: 6.41985	Sterimol/L: 11.8215

Surface and Volume Properties
Accessible surface: 462.626	Positive charged surface: 288.771	Negative charged surface: 173.855	Volume: 226.125
Hydrophobic surface: 316.704	Hydrophilic surface: 145.922

Pharmacophoric Properties
Hydrogen bond donors: 1	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.