MMsINC Database Search


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MMsINC code: MMs01341397

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

Oc1cc(ccc1O)\C=C(/C(=O)NC1CCCCC1)\C#N

InChI:

InChI=1/C16H18N2O3/c17-10-12(8-11-6-7-14(19)15(20)9-11)16(21)18-13-4-2-1-3-5-13/h6-9,13,19-20H,1-5H2,(H,18,21)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4087 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.17103	SlogP: 2.45368	Reactive groups: 0

Topological Properties
Globularity: 0.111039	Sterimol/B1: 3.01099	Sterimol/B2: 4.57756	Sterimol/B3: 5.37698
Sterimol/B4: 6.16029	Sterimol/L: 13.6107

Surface and Volume Properties
Accessible surface: 530.676	Positive charged surface: 349.19	Negative charged surface: 181.487	Volume: 273.75
Hydrophobic surface: 347.782	Hydrophilic surface: 182.894

Pharmacophoric Properties
Hydrogen bond donors: 3	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.