MMsINC Database Search


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MMsINC code: MMs02401874

Type: Neutral
Formula: C₁₈H₂₅NO₆

SMILES:

O(CCCC(NC(=O)C)(C(OCC)=O)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C18H25NO6/c1-4-23-16(21)18(19-14(3)20,17(22)24-5-2)12-9-13-25-15-10-7-6-8-11-15/h6-8,10-11H,4-5,9,12-13H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8599 kcal/mol

Physical Properties
Molecular Weight: 351.399 g/mol	logS: -3.48949	SlogP: 1.8467	Reactive groups: 0

Topological Properties
Globularity: 0.128202	Sterimol/B1: 2.48941	Sterimol/B2: 4.0303	Sterimol/B3: 4.95107
Sterimol/B4: 8.88754	Sterimol/L: 18.1694

Surface and Volume Properties
Accessible surface: 663.81	Positive charged surface: 429.564	Negative charged surface: 234.246	Volume: 340.625
Hydrophobic surface: 534.124	Hydrophilic surface: 129.686

Pharmacophoric Properties
Hydrogen bond donors: 1	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.