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MMsINC code: MMs02412989

Type: Neutral
Formula: C₁₈H₂₃NO₇

SMILES:

O(Cc1ccccc1)C(=O)C(NC(=O)C)(C(=O)CCC(OCC)=O)CO

InChI:

InChI=1/C18H23NO7/c1-3-25-16(23)10-9-15(22)18(12-20,19-13(2)21)17(24)26-11-14-7-5-4-6-8-14/h4-8,20H,3,9-12H2,1-2H3,(H,19,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0924 kcal/mol

Physical Properties
Molecular Weight: 365.382 g/mol	logS: -2.57457	SlogP: 0.7758	Reactive groups: 1

Topological Properties
Globularity: 0.0583126	Sterimol/B1: 2.90302	Sterimol/B2: 4.17846	Sterimol/B3: 4.68845
Sterimol/B4: 6.11815	Sterimol/L: 20.1664

Surface and Volume Properties
Accessible surface: 656.886	Positive charged surface: 423.987	Negative charged surface: 232.899	Volume: 339.875
Hydrophobic surface: 479.577	Hydrophilic surface: 177.309

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02412990
NCID-ZINC04887679