MMsINC Database Search


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MMsINC code: MMs01793686

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O1c2c(C(C(C(OC)=O)=C1N)c1ccccc1)c(O)nc(c2)C

InChI:

InChI=1/C17H16N2O4/c1-9-8-11-13(16(20)19-9)12(10-6-4-3-5-7-10)14(15(18)23-11)17(21)22-2/h3-8,12H,18H2,1-2H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2562 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.32281	SlogP: 1.96322	Reactive groups: 0

Topological Properties
Globularity: 0.166456	Sterimol/B1: 3.85705	Sterimol/B2: 4.55802	Sterimol/B3: 4.8506
Sterimol/B4: 6.05497	Sterimol/L: 14.2233

Surface and Volume Properties
Accessible surface: 528.907	Positive charged surface: 348.511	Negative charged surface: 180.396	Volume: 285.125
Hydrophobic surface: 390.656	Hydrophilic surface: 138.251

Pharmacophoric Properties
Hydrogen bond donors: 2	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.