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MMsINC code: MMs00494580

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O(CC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)c1c(cccc1C)C

InChI:

InChI=1/C18H17NO6/c1-10-4-3-5-11(2)16(10)25-9-15(20)19-14-7-12(17(21)22)6-13(8-14)18(23)24/h3-8H,9H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.689 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -3.69143	SlogP: 2.71734	Reactive groups: 0

Topological Properties
Globularity: 0.053907	Sterimol/B1: 2.21801	Sterimol/B2: 2.78043	Sterimol/B3: 5.04404
Sterimol/B4: 7.07331	Sterimol/L: 17.8722

Surface and Volume Properties
Accessible surface: 594.265	Positive charged surface: 344.491	Negative charged surface: 249.774	Volume: 311.625
Hydrophobic surface: 354.982	Hydrophilic surface: 239.283

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs00494581
CHEMBLOCK-ZINC00079984