MMsINC Database Search


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MMsINC code: MMs01637714

Type: Neutral
Formula: C₁₇H₁₆N₂O₇

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)C(OC(=O)c1cc(O)ccc1)C

InChI:

InChI=1/C17H16N2O7/c1-10(26-17(22)11-4-3-5-13(20)8-11)16(21)18-14-9-12(19(23)24)6-7-15(14)25-2/h3-10,20H,1-2H3,(H,18,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.832 kcal/mol

Physical Properties
Molecular Weight: 360.322 g/mol	logS: -4.56891	SlogP: 2.493	Reactive groups: 0

Topological Properties
Globularity: 0.0286477	Sterimol/B1: 2.55737	Sterimol/B2: 2.59915	Sterimol/B3: 3.6978
Sterimol/B4: 8.62403	Sterimol/L: 17.303

Surface and Volume Properties
Accessible surface: 613.017	Positive charged surface: 343.718	Negative charged surface: 269.299	Volume: 315.25
Hydrophobic surface: 390.293	Hydrophilic surface: 222.724

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.