MMsINC Database Search


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MMsINC code: MMs01536076

Type: Tautomer
Formula: C₁₅H₁₃NO₃

SMILES:

OC(=O)c1cc2c(cc1NC(=O)C1CC1)cccc2

InChI:

InChI=1/C15H13NO3/c17-14(9-5-6-9)16-13-8-11-4-2-1-3-10(11)7-12(13)15(18)19/h1-4,7-9H,5-6H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4142 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.74311	SlogP: 2.8865	Reactive groups: 0

Topological Properties
Globularity: 0.0322881	Sterimol/B1: 3.03687	Sterimol/B2: 3.06088	Sterimol/B3: 3.604
Sterimol/B4: 7.07677	Sterimol/L: 14.2074

Surface and Volume Properties
Accessible surface: 481.898	Positive charged surface: 274.934	Negative charged surface: 195.893	Volume: 241
Hydrophobic surface: 322.074	Hydrophilic surface: 159.824

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:

MMs01536075
ENAMINE-ZINC04218993