MMsINC Database Search


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MMsINC code: MMs01771114

Type: Neutral
Formula: C₁₉H₁₇NO₇

SMILES:

O(CC(OC)=O)c1cc2c(-c3c(cc(OCC(OC)=O)cc3)C2=NO)cc1

InChI:

InChI=1/C19H17NO7/c1-24-17(21)9-26-11-3-5-13-14-6-4-12(27-10-18(22)25-2)8-16(14)19(20-23)15(13)7-11/h3-8,23H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.875 kcal/mol

Physical Properties
Molecular Weight: 371.345 g/mol	logS: -4.97089	SlogP: 1.9972	Reactive groups: 1

Topological Properties
Globularity: 0.00438582	Sterimol/B1: 2.37557	Sterimol/B2: 2.37898	Sterimol/B3: 3.46014
Sterimol/B4: 6.58163	Sterimol/L: 23.34

Surface and Volume Properties
Accessible surface: 656.649	Positive charged surface: 438.419	Negative charged surface: 206.86	Volume: 333.875
Hydrophobic surface: 467.757	Hydrophilic surface: 188.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.