MMsINC Database Search


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MMsINC code: MMs00617363

Type: Neutral
Formula: C₁₇H₁₈N₂O₆

SMILES:

O(C)c1cc(C(=O)Nc2ccc(OCC)cc2)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C17H18N2O6/c1-4-25-12-7-5-11(6-8-12)18-17(20)13-9-15(23-2)16(24-3)10-14(13)19(21)22/h5-10H,4H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.55 kcal/mol

Physical Properties
Molecular Weight: 346.339 g/mol	logS: -4.62345	SlogP: 3.263	Reactive groups: 0

Topological Properties
Globularity: 0.0438368	Sterimol/B1: 2.55886	Sterimol/B2: 4.67152	Sterimol/B3: 5.28856
Sterimol/B4: 6.04087	Sterimol/L: 19.2101

Surface and Volume Properties
Accessible surface: 607.203	Positive charged surface: 404.384	Negative charged surface: 202.82	Volume: 312.875
Hydrophobic surface: 463.057	Hydrophilic surface: 144.146

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.