MMsINC Database Search


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MMsINC code: MMs00795267

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(C(C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])C)c1ccccc1C

InChI:

InChI=1/C17H18N2O5/c1-11-6-4-5-7-16(11)24-12(2)17(20)18-14-9-8-13(23-3)10-15(14)19(21)22/h4-10,12H,1-3H3,(H,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.701 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -4.75998	SlogP: 3.31782	Reactive groups: 0

Topological Properties
Globularity: 0.0393906	Sterimol/B1: 2.09985	Sterimol/B2: 2.60684	Sterimol/B3: 4.20623
Sterimol/B4: 8.31229	Sterimol/L: 17.8442

Surface and Volume Properties
Accessible surface: 580.351	Positive charged surface: 334.592	Negative charged surface: 245.759	Volume: 301.75
Hydrophobic surface: 451.348	Hydrophilic surface: 129.003

Pharmacophoric Properties
Hydrogen bond donors: 1	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.