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MMsINC code: MMs01224581

Type: Tautomer
Formula: C₁₃H₁₃NO₃

SMILES:

OC(=O)\C=C\C(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C13H13NO3/c15-12(7-8-13(16)17)14-9-3-5-10-4-1-2-6-11(10)14/h1-2,4,6-8H,3,5,9H2,(H,16,17)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.399 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -2.36828	SlogP: 1.60657	Reactive groups: 0

Topological Properties
Globularity: 0.0259766	Sterimol/B1: 2.92595	Sterimol/B2: 3.01038	Sterimol/B3: 3.35354
Sterimol/B4: 6.47119	Sterimol/L: 14.379

Surface and Volume Properties
Accessible surface: 442.251	Positive charged surface: 258.344	Negative charged surface: 183.908	Volume: 218.125
Hydrophobic surface: 313.106	Hydrophilic surface: 129.145

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01224580
ENAMINE-ZINC00124434