MMsINC Database Search


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MMsINC code: MMs01619016

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(CCC)c1ccccc1NC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C17H18N2O5/c1-3-10-24-15-7-5-4-6-13(15)18-17(20)12-8-9-16(23-2)14(11-12)19(21)22/h4-9,11H,3,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.903 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -4.77484	SlogP: 3.6445	Reactive groups: 0

Topological Properties
Globularity: 0.0235393	Sterimol/B1: 2.56004	Sterimol/B2: 2.65463	Sterimol/B3: 3.4645
Sterimol/B4: 9.45068	Sterimol/L: 15.9045

Surface and Volume Properties
Accessible surface: 597.073	Positive charged surface: 363.043	Negative charged surface: 234.03	Volume: 304.25
Hydrophobic surface: 457.257	Hydrophilic surface: 139.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.