MMsINC Database Search


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MMsINC code: MMs02538016

Type: Tautomer
Formula: C₁₄H₁₇NO₂

SMILES:

Oc1ccc(N\C=C/2\CCCC(C)C\2=O)cc1

InChI:

InChI=1/C14H17NO2/c1-10-3-2-4-11(14(10)17)9-15-12-5-7-13(16)8-6-12/h5-10,15-16H,2-4H2,1H3/b11-9-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2488 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -2.26434	SlogP: 3.0771	Reactive groups: 1

Topological Properties
Globularity: 0.0261187	Sterimol/B1: 2.30075	Sterimol/B2: 2.6323	Sterimol/B3: 3.20904
Sterimol/B4: 6.35094	Sterimol/L: 14.7454

Surface and Volume Properties
Accessible surface: 465.31	Positive charged surface: 300.269	Negative charged surface: 165.04	Volume: 231.375
Hydrophobic surface: 367.827	Hydrophilic surface: 97.483

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:

MMs02538015
NIH-ZINC06499007