MMsINC Database Search


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MMsINC code: MMs00054610

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(CCCC#N)c1ccccc1C(OC)=O

InChI:

InChI=1/C12H13NO3/c1-15-12(14)10-6-2-3-7-11(10)16-9-5-4-8-13/h2-3,6-7H,4-5,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3996 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.27805	SlogP: 2.15578	Reactive groups: 0

Topological Properties
Globularity: 0.0228954	Sterimol/B1: 1.969	Sterimol/B2: 2.37651	Sterimol/B3: 2.3774
Sterimol/B4: 8.51138	Sterimol/L: 14.1358

Surface and Volume Properties
Accessible surface: 461.115	Positive charged surface: 318.407	Negative charged surface: 142.707	Volume: 217
Hydrophobic surface: 344.076	Hydrophilic surface: 117.039

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.