MMsINC Database Search


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MMsINC code: MMs00757499

Type: Tautomer
Formula: C₁₆H₁₉NO₃

SMILES:

O1c2c(cccc2)C(O)=C(/C(=N\CCCCC)/C)C1=O

InChI:

InChI=1/C16H19NO3/c1-3-4-7-10-17-11(2)14-15(18)12-8-5-6-9-13(12)20-16(14)19/h5-6,8-9,18H,3-4,7,10H2,1-2H3/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2862 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -4.44757	SlogP: 3.5258	Reactive groups: 0

Topological Properties
Globularity: 0.138406	Sterimol/B1: 2.81838	Sterimol/B2: 3.67026	Sterimol/B3: 4.48389
Sterimol/B4: 8.35491	Sterimol/L: 14.0014

Surface and Volume Properties
Accessible surface: 531.934	Positive charged surface: 338.343	Negative charged surface: 193.591	Volume: 274.625
Hydrophobic surface: 423.367	Hydrophilic surface: 108.567

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00757498
CHEMBRIDGE-ZINC03905659