MMsINC Database Search


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MMsINC code: MMs00125046

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

O1C(=Nc2c(cc(OC(=O)C)cc2)C1=O)c1cc(OC)ccc1

InChI:

InChI=1/C17H13NO5/c1-10(19)22-13-6-7-15-14(9-13)17(20)23-16(18-15)11-4-3-5-12(8-11)21-2/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7853 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -4.91906	SlogP: 2.8692	Reactive groups: 0

Topological Properties
Globularity: 0.0141959	Sterimol/B1: 2.81096	Sterimol/B2: 3.39172	Sterimol/B3: 3.93028
Sterimol/B4: 4.90557	Sterimol/L: 18.5044

Surface and Volume Properties
Accessible surface: 551.49	Positive charged surface: 329.755	Negative charged surface: 221.735	Volume: 280.625
Hydrophobic surface: 428.665	Hydrophilic surface: 122.825

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.