MMsINC Database Search


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MMsINC code: MMs02330340

Type: Tautomer
Formula: C₁₄H₁₉NO₂

SMILES:

O=C(\C(=C(\O)/Nc1ccccc1)\CC)CCC

InChI:

InChI=1/C14H19NO2/c1-3-8-13(16)12(4-2)14(17)15-11-9-6-5-7-10-11/h5-7,9-10,15,17H,3-4,8H2,1-2H3/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6707 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -3.00507	SlogP: 3.6473	Reactive groups: 1

Topological Properties
Globularity: 0.0595698	Sterimol/B1: 2.56289	Sterimol/B2: 3.54782	Sterimol/B3: 4.09027
Sterimol/B4: 5.83846	Sterimol/L: 15.247

Surface and Volume Properties
Accessible surface: 484.075	Positive charged surface: 309.039	Negative charged surface: 175.037	Volume: 246.875
Hydrophobic surface: 373.772	Hydrophilic surface: 110.303

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02330337
NCID-ZINC01700600