MMsINC Database Search


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MMsINC code: MMs00585237

Type: Neutral
Formula: C₁₇H₁₈N₂O₆

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)Cc1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H18N2O6/c1-23-14-7-5-12(19(21)22)10-13(14)18-17(20)9-11-4-6-15(24-2)16(8-11)25-3/h4-8,10H,9H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.69 kcal/mol

Physical Properties
Molecular Weight: 346.339 g/mol	logS: -4.35771	SlogP: 2.80177	Reactive groups: 0

Topological Properties
Globularity: 0.118501	Sterimol/B1: 2.48188	Sterimol/B2: 4.12837	Sterimol/B3: 4.81426
Sterimol/B4: 8.00425	Sterimol/L: 16.4556

Surface and Volume Properties
Accessible surface: 599.677	Positive charged surface: 416.871	Negative charged surface: 182.807	Volume: 311.875
Hydrophobic surface: 461.042	Hydrophilic surface: 138.635

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.