MMsINC Database Search


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MMsINC code: MMs01557086

Type: Neutral
Formula: C₂₀H₁₉NO₆

SMILES:

O(CC)c1cc(ccc1OCC)C(OCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C20H19NO6/c1-3-25-16-10-9-13(11-17(16)26-4-2)20(24)27-12-21-18(22)14-7-5-6-8-15(14)19(21)23/h5-11H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0494 kcal/mol

Physical Properties
Molecular Weight: 369.373 g/mol	logS: -4.57148	SlogP: 2.8945	Reactive groups: 0

Topological Properties
Globularity: 0.099755	Sterimol/B1: 2.50195	Sterimol/B2: 2.74394	Sterimol/B3: 6.0668
Sterimol/B4: 8.64478	Sterimol/L: 17.6152

Surface and Volume Properties
Accessible surface: 651.654	Positive charged surface: 422.047	Negative charged surface: 229.607	Volume: 341.5
Hydrophobic surface: 487.051	Hydrophilic surface: 164.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.