MMsINC Database Search


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MMsINC code: MMs02357871

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

Oc1cc(O)ccc1C(=O)CCCCC#N

InChI:

InChI=1/C12H13NO3/c13-7-3-1-2-4-11(15)10-6-5-9(14)8-12(10)16/h5-6,8,14,16H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7507 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -1.51064	SlogP: 2.36448	Reactive groups: 0

Topological Properties
Globularity: 0.020583	Sterimol/B1: 2.28014	Sterimol/B2: 2.54269	Sterimol/B3: 2.6449
Sterimol/B4: 5.83584	Sterimol/L: 15.9301

Surface and Volume Properties
Accessible surface: 451.679	Positive charged surface: 292.341	Negative charged surface: 159.338	Volume: 212.375
Hydrophobic surface: 250.954	Hydrophilic surface: 200.725

Pharmacophoric Properties
Hydrogen bond donors: 2	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.