MMsINC Database Search


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MMsINC code: MMs03942802

Type: Neutral
Formula: C₂₀H₁₇NO₅

SMILES:

O(CC(=O)Nc1cc(C(OC)=O)c(O)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H17NO5/c1-25-20(24)17-11-15(7-9-18(17)22)21-19(23)12-26-16-8-6-13-4-2-3-5-14(13)10-16/h2-11,22H,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.035 kcal/mol

Physical Properties
Molecular Weight: 351.358 g/mol	logS: -5.32935	SlogP: 3.3495	Reactive groups: 0

Topological Properties
Globularity: 0.0153907	Sterimol/B1: 2.17789	Sterimol/B2: 2.27172	Sterimol/B3: 3.44103
Sterimol/B4: 8.78658	Sterimol/L: 19.2089

Surface and Volume Properties
Accessible surface: 621.822	Positive charged surface: 388.309	Negative charged surface: 223.233	Volume: 325.25
Hydrophobic surface: 490.946	Hydrophilic surface: 130.876

Pharmacophoric Properties
Hydrogen bond donors: 2	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.