MMsINC Database Search


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MMsINC code: MMs03152561

Type: Tautomer
Formula: C₁₅H₁₉NO₂

SMILES:

Oc1cc(ccc1N\C=C/1\CCCC(C)C\1=O)C

InChI:

InChI=1/C15H19NO2/c1-10-6-7-13(14(17)8-10)16-9-12-5-3-4-11(2)15(12)18/h6-9,11,16-17H,3-5H2,1-2H3/b12-9-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.951 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -2.73826	SlogP: 3.38552	Reactive groups: 1

Topological Properties
Globularity: 0.040711	Sterimol/B1: 3.05664	Sterimol/B2: 3.55301	Sterimol/B3: 3.84161
Sterimol/B4: 4.58835	Sterimol/L: 15.0981

Surface and Volume Properties
Accessible surface: 491.726	Positive charged surface: 328.8	Negative charged surface: 162.926	Volume: 249.75
Hydrophobic surface: 404.802	Hydrophilic surface: 86.924

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs03152560
PUBCHEM-ZINC04675611