MMsINC Database Search


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MMsINC code: MMs00805376

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

o1nc(OC(C(OCC)=O)C)c2ccc(nc12)-c1ccccc1

InChI:

InChI=1/C17H16N2O4/c1-3-21-17(20)11(2)22-16-13-9-10-14(18-15(13)23-19-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1828 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -5.20368	SlogP: 3.2202	Reactive groups: 0

Topological Properties
Globularity: 0.0266307	Sterimol/B1: 2.32858	Sterimol/B2: 3.34472	Sterimol/B3: 4.46042
Sterimol/B4: 4.74237	Sterimol/L: 20.1309

Surface and Volume Properties
Accessible surface: 578.053	Positive charged surface: 329.048	Negative charged surface: 238.376	Volume: 291.875
Hydrophobic surface: 434.972	Hydrophilic surface: 143.081

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.