MMsINC Database Search


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MMsINC code: MMs00141535

Type: Neutral
Formula: C₁₇H₁₃NO₄

SMILES:

O1C(=Nc2c(cccc2)C1=O)c1ccc(OC(=O)CC)cc1

InChI:

InChI=1/C17H13NO4/c1-2-15(19)21-12-9-7-11(8-10-12)16-18-14-6-4-3-5-13(14)17(20)22-16/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7958 kcal/mol

Physical Properties
Molecular Weight: 295.294 g/mol	logS: -5.07045	SlogP: 3.2507	Reactive groups: 0

Topological Properties
Globularity: 0.0239749	Sterimol/B1: 2.11802	Sterimol/B2: 3.89662	Sterimol/B3: 4.17876
Sterimol/B4: 4.98709	Sterimol/L: 18.4105

Surface and Volume Properties
Accessible surface: 543.983	Positive charged surface: 309.239	Negative charged surface: 234.744	Volume: 273.25
Hydrophobic surface: 416.866	Hydrophilic surface: 127.117

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.