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MMsINC code: MMs01216044

Type: Neutral
Formula: C₁₈H₁₆NO₃-

SMILES:

O(C)c1ccc(cc1)C(CC(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17NO3/c1-22-13-8-6-12(7-9-13)15(10-18(20)21)16-11-19-17-5-3-2-4-14(16)17/h2-9,11,15,19H,10H2,1H3,(H,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6009 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -3.54086	SlogP: 2.4484	Reactive groups: 0

Topological Properties
Globularity: 0.161772	Sterimol/B1: 2.2175	Sterimol/B2: 3.97698	Sterimol/B3: 4.25842
Sterimol/B4: 7.64593	Sterimol/L: 15.1912

Surface and Volume Properties
Accessible surface: 528.605	Positive charged surface: 309.709	Negative charged surface: 216.173	Volume: 287.5
Hydrophobic surface: 391.643	Hydrophilic surface: 136.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01216045
COMGENEX-ZINC06837867