MMsINC Database Search


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MMsINC code: MMs01974534

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

O(CC(=O)c1ccc(O)c(CN(CC(O)=O)C)c1O)c1ccccc1

InChI:

InChI=1/C18H19NO6/c1-19(10-17(22)23)9-14-15(20)8-7-13(18(14)24)16(21)11-25-12-5-3-2-4-6-12/h2-8,20,24H,9-11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.665 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -2.6779	SlogP: 2.1423	Reactive groups: 0

Topological Properties
Globularity: 0.0337587	Sterimol/B1: 2.67516	Sterimol/B2: 3.39491	Sterimol/B3: 3.82699
Sterimol/B4: 6.52061	Sterimol/L: 19.5328

Surface and Volume Properties
Accessible surface: 595.935	Positive charged surface: 372.778	Negative charged surface: 223.157	Volume: 315.75
Hydrophobic surface: 392.846	Hydrophilic surface: 203.089

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.