MMsINC Database Search


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MMsINC code: MMs01341395

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)=55.5726 kcal/mol

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

Topological Properties
Globularity: 0.0284899	Sterimol/B1: 2.52352	Sterimol/B2: 3.07281	Sterimol/B3: 3.59238
Sterimol/B4: 5.76214	Sterimol/L: 17.3557

Surface and Volume Properties
Accessible surface: 537.24	Positive charged surface: 346.795	Negative charged surface: 190.445	Volume: 278.125
Hydrophobic surface: 350.842	Hydrophilic surface: 186.398

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.