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MMsINC code: MMs00708302

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(CCC)c1cc(ccc1)C(=O)Nc1ccc(O)cc1C(O)=O

InChI:

InChI=1/C17H17NO5/c1-2-8-23-13-5-3-4-11(9-13)16(20)18-15-7-6-12(19)10-14(15)17(21)22/h3-7,9-10,19H,2,8H2,1H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9874 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.54168	SlogP: 3.1315	Reactive groups: 0

Topological Properties
Globularity: 0.0156515	Sterimol/B1: 2.65209	Sterimol/B2: 3.10271	Sterimol/B3: 4.29257
Sterimol/B4: 5.41514	Sterimol/L: 18.869

Surface and Volume Properties
Accessible surface: 568.927	Positive charged surface: 353.974	Negative charged surface: 214.953	Volume: 292.125
Hydrophobic surface: 377.202	Hydrophilic surface: 191.725

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00708303
CHEMBRIDGE-ZINC02363553