MMsINC Database Search


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MMsINC code: MMs01227486

Type: Tautomer
Formula: C₁₅H₁₅NO₃

SMILES:

OC(=O)CCCC(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C15H15NO3/c17-14(9-4-10-15(18)19)16-13-8-3-6-11-5-1-2-7-12(11)13/h1-3,5-8H,4,9-10H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1037 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.4263	SlogP: 3.0332	Reactive groups: 0

Topological Properties
Globularity: 0.0151171	Sterimol/B1: 2.38964	Sterimol/B2: 3.16704	Sterimol/B3: 3.35191
Sterimol/B4: 6.50314	Sterimol/L: 16.7709

Surface and Volume Properties
Accessible surface: 493.152	Positive charged surface: 289.457	Negative charged surface: 193.338	Volume: 246.5
Hydrophobic surface: 363.516	Hydrophilic surface: 129.636

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01227485
ENAMINE-ZINC00242892