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MMsINC code: MMs01198849

Type: Neutral
Formula: C₁₈H₁₆NO₃-

SMILES:

O(C)c1cc(ccc1)C(CC(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17NO3/c1-22-13-6-4-5-12(9-13)15(10-18(20)21)16-11-19-17-8-3-2-7-14(16)17/h2-9,11,15,19H,10H2,1H3,(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6924 kcal/mol

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

Topological Properties
Globularity: 0.208037	Sterimol/B1: 3.9838	Sterimol/B2: 4.33955	Sterimol/B3: 4.63058
Sterimol/B4: 7.48678	Sterimol/L: 13.0694

Surface and Volume Properties
Accessible surface: 528.882	Positive charged surface: 309.589	Negative charged surface: 215.8	Volume: 287.875
Hydrophobic surface: 396.484	Hydrophilic surface: 132.398

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

MMs01198850
COMGENEX-ZINC06740000