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MMsINC code: MMs03882404

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

O(Cc1ccccc1)C(=O)NC(C(O)(O)c1ccccc1)CC(O)=O

InChI:

InChI=1/C18H19NO6/c20-16(21)11-15(18(23,24)14-9-5-2-6-10-14)19-17(22)25-12-13-7-3-1-4-8-13/h1-10,15,23-24H,11-12H2,(H,19,22)(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5665 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -2.90437	SlogP: 2.1716	Reactive groups: 0

Topological Properties
Globularity: 0.0643652	Sterimol/B1: 3.31113	Sterimol/B2: 3.88607	Sterimol/B3: 4.04039
Sterimol/B4: 6.40063	Sterimol/L: 18.1662

Surface and Volume Properties
Accessible surface: 600.014	Positive charged surface: 324.808	Negative charged surface: 275.206	Volume: 317.375
Hydrophobic surface: 410.497	Hydrophilic surface: 189.517

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03882405
PUBCHEM-ZINC06864206