MMsINC Database Search


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MMsINC code: MMs01341950

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(CC)c1ccc(cc1)C(OCC(=O)Nc1cc([N+](=O)[O-])c(cc1)C)=O

InChI:

InChI=1/C18H18N2O6/c1-3-25-15-8-5-13(6-9-15)18(22)26-11-17(21)19-14-7-4-12(2)16(10-14)20(23)24/h4-10H,3,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.015 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -5.09133	SlogP: 3.09742	Reactive groups: 0

Topological Properties
Globularity: 0.0140244	Sterimol/B1: 2.62198	Sterimol/B2: 3.21355	Sterimol/B3: 3.56946
Sterimol/B4: 7.26071	Sterimol/L: 20.7547

Surface and Volume Properties
Accessible surface: 636.871	Positive charged surface: 361.814	Negative charged surface: 275.057	Volume: 322.625
Hydrophobic surface: 447.657	Hydrophilic surface: 189.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.