MMsINC Database Search


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MMsINC code: MMs02250840

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(C(=O)C(O)C(C#N)c1ccccc1)CC

InChI:

InChI=1/C12H13NO3/c1-2-16-12(15)11(14)10(8-13)9-6-4-3-5-7-9/h3-7,10-11,14H,2H2,1H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8269 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.20468	SlogP: 1.21778	Reactive groups: 0

Topological Properties
Globularity: 0.0825393	Sterimol/B1: 2.83545	Sterimol/B2: 3.04777	Sterimol/B3: 3.57071
Sterimol/B4: 4.80624	Sterimol/L: 14.3352

Surface and Volume Properties
Accessible surface: 437.259	Positive charged surface: 255.084	Negative charged surface: 182.175	Volume: 214
Hydrophobic surface: 293.437	Hydrophilic surface: 143.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.