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MMsINC code: MMs01195241

Type: Neutral
Formula: C₁₉H₁₈NO₃-

SMILES:

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

InChI:

InChI=1/C19H19NO3/c1-20-12-17(15-5-3-4-6-18(15)20)16(11-19(21)22)13-7-9-14(23-2)10-8-13/h3-10,12,16H,11H2,1-2H3,(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4878 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -3.43487	SlogP: 2.818	Reactive groups: 0

Topological Properties
Globularity: 0.200205	Sterimol/B1: 2.29997	Sterimol/B2: 2.73327	Sterimol/B3: 6.0722
Sterimol/B4: 8.41506	Sterimol/L: 15.4255

Surface and Volume Properties
Accessible surface: 552.797	Positive charged surface: 345.312	Negative charged surface: 205.558	Volume: 308.875
Hydrophobic surface: 451.764	Hydrophilic surface: 101.033

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01195242
COMGENEX-ZINC06724627