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MMsINC code: MMs00841786

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(C)c1ccc(OC)cc1Nc1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C18H16N2O4/c1-23-11-7-8-16(24-2)15(9-11)20-17-10-13(18(21)22)12-5-3-4-6-14(12)19-17/h3-10H,1-2H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.923 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -3.97516	SlogP: 3.6938	Reactive groups: 0

Topological Properties
Globularity: 0.0336313	Sterimol/B1: 2.17015	Sterimol/B2: 2.52611	Sterimol/B3: 3.86505
Sterimol/B4: 9.16253	Sterimol/L: 13.6457

Surface and Volume Properties
Accessible surface: 560.933	Positive charged surface: 385.222	Negative charged surface: 170.04	Volume: 298.625
Hydrophobic surface: 426.199	Hydrophilic surface: 134.734

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00841787
CHEMDIV-ZINC00215771