MMsINC Database Search


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MMsINC code: MMs00074626

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

O1C(=Nc2c(cccc2)C1=O)c1cc(OC)c(OC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6915 kcal/mol

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

Topological Properties
Globularity: 0.0151161	Sterimol/B1: 2.94362	Sterimol/B2: 2.94438	Sterimol/B3: 3.02053
Sterimol/B4: 6.6241	Sterimol/L: 17.1308

Surface and Volume Properties
Accessible surface: 547.991	Positive charged surface: 328.23	Negative charged surface: 219.761	Volume: 279.75
Hydrophobic surface: 433.946	Hydrophilic surface: 114.045

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.