MMsINC Database Search


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MMsINC code: MMs03479751

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

O(C)c1c(cccc1OC)\C=C\C(OCC#N)=O

InChI:

InChI=1/C13H13NO4/c1-16-11-5-3-4-10(13(11)17-2)6-7-12(15)18-9-8-14/h3-7H,9H2,1-2H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.524 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -2.75056	SlogP: 1.78378	Reactive groups: 0

Topological Properties
Globularity: 0.0178616	Sterimol/B1: 2.33049	Sterimol/B2: 2.86135	Sterimol/B3: 4.66181
Sterimol/B4: 5.32606	Sterimol/L: 17.0779

Surface and Volume Properties
Accessible surface: 496.193	Positive charged surface: 331.038	Negative charged surface: 165.156	Volume: 237.375
Hydrophobic surface: 340.972	Hydrophilic surface: 155.221

Pharmacophoric Properties
Hydrogen bond donors: 0	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.