MMsINC Database Search


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MMsINC code: MMs03155274

Type: Neutral
Formula: C₁₉H₂₂N₂O₆

SMILES:

O(CC(O)CN(C(=O)c1cc([N+](=O)[O-])c(cc1)C)C)c1ccc(OC)cc1

InChI:

InChI=1/C19H22N2O6/c1-13-4-5-14(10-18(13)21(24)25)19(23)20(2)11-15(22)12-27-17-8-6-16(26-3)7-9-17/h4-10,15,22H,11-12H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.147 kcal/mol

Physical Properties
Molecular Weight: 374.393 g/mol	logS: -4.06828	SlogP: 2.42372	Reactive groups: 0

Topological Properties
Globularity: 0.031358	Sterimol/B1: 3.56867	Sterimol/B2: 3.59999	Sterimol/B3: 4.29178
Sterimol/B4: 5.0098	Sterimol/L: 21.4194

Surface and Volume Properties
Accessible surface: 650.767	Positive charged surface: 404.532	Negative charged surface: 246.235	Volume: 346.75
Hydrophobic surface: 504.647	Hydrophilic surface: 146.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.