MMsINC Database Search


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MMsINC code: MMs02788175

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

o1c2c(nc1-c1ccc(OC(=O)C)cc1)cc(cc2)C

InChI:

InChI=1/C16H13NO3/c1-10-3-8-15-14(9-10)17-16(20-15)12-4-6-13(7-5-12)19-11(2)18/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3051 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -5.52799	SlogP: 3.72852	Reactive groups: 0

Topological Properties
Globularity: 0.0120741	Sterimol/B1: 2.83202	Sterimol/B2: 2.99836	Sterimol/B3: 3.04847
Sterimol/B4: 5.17456	Sterimol/L: 17.7677

Surface and Volume Properties
Accessible surface: 517.936	Positive charged surface: 296.65	Negative charged surface: 221.286	Volume: 254.375
Hydrophobic surface: 435.675	Hydrophilic surface: 82.261

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.