MMsINC Database Search


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MMsINC code: MMs00400719

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1ccccc1C(O)=O

InChI:

InChI=1/C17H16N2O4/c20-12(9-19-11-18-14-6-2-3-7-15(14)19)10-23-16-8-4-1-5-13(16)17(21)22/h1-8,11-12,20H,9-10H2,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7247 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.31017	SlogP: 2.4408	Reactive groups: 0

Topological Properties
Globularity: 0.0806871	Sterimol/B1: 3.42919	Sterimol/B2: 3.71737	Sterimol/B3: 4.94842
Sterimol/B4: 6.07436	Sterimol/L: 16.6657

Surface and Volume Properties
Accessible surface: 554.505	Positive charged surface: 341.386	Negative charged surface: 213.119	Volume: 290
Hydrophobic surface: 408.928	Hydrophilic surface: 145.577

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00400720
ASINEX-ZINC04905100