MMsINC Database Search


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MMsINC code: MMs03140444

Type: Neutral
Formula: C₁₈H₂₀N₂O₆

SMILES:

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

InChI:

InChI=1/C18H20N2O6/c1-19(18(22)13-3-5-14(6-4-13)20(23)24)11-15(21)12-26-17-9-7-16(25-2)8-10-17/h3-10,15,21H,11-12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.515 kcal/mol

Physical Properties
Molecular Weight: 360.366 g/mol	logS: -3.90781	SlogP: 2.1153	Reactive groups: 0

Topological Properties
Globularity: 0.0314212	Sterimol/B1: 2.46773	Sterimol/B2: 2.53989	Sterimol/B3: 4.47722
Sterimol/B4: 5.47458	Sterimol/L: 21.8684

Surface and Volume Properties
Accessible surface: 621.523	Positive charged surface: 374.845	Negative charged surface: 246.677	Volume: 331.25
Hydrophobic surface: 460.126	Hydrophilic surface: 161.397

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.