MMsINC Database Search


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MMsINC code: MMs01536074

Type: Tautomer
Formula: C₁₃H₁₁NO₃

SMILES:

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

InChI:

InChI=1/C13H11NO3/c1-8(15)14-12-7-10-5-3-2-4-9(10)6-11(12)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.649 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -3.44161	SlogP: 2.4964	Reactive groups: 0

Topological Properties
Globularity: 0.0151714	Sterimol/B1: 2.373	Sterimol/B2: 2.51505	Sterimol/B3: 2.9156
Sterimol/B4: 7.23614	Sterimol/L: 12.9128

Surface and Volume Properties
Accessible surface: 429.157	Positive charged surface: 241.729	Negative charged surface: 177.755	Volume: 211.75
Hydrophobic surface: 300.163	Hydrophilic surface: 128.994

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:

MMs01536073
ENAMINE-ZINC04218992