MMsINC Database Search


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MMsINC code: MMs01528764

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O(C)c1cc(ccc1O)C(C[N+](=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H16N2O4/c1-23-17-8-11(6-7-16(17)20)14(10-19(21)22)13-9-18-15-5-3-2-4-12(13)15/h2-9,14,18,20H,10H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8349 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.80141	SlogP: 3.2907	Reactive groups: 1

Topological Properties
Globularity: 0.232765	Sterimol/B1: 2.28449	Sterimol/B2: 3.82996	Sterimol/B3: 5.45028
Sterimol/B4: 7.0452	Sterimol/L: 13.8578

Surface and Volume Properties
Accessible surface: 540.349	Positive charged surface: 314.375	Negative charged surface: 221.115	Volume: 288.75
Hydrophobic surface: 367.155	Hydrophilic surface: 173.194

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.