MMsINC Database Search


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MMsINC code: MMs00584887

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC(=O)Nc1cc([N+](=O)[O-])ccc1C)c1ccc(cc1)CCC

InChI:

InChI=1/C18H20N2O4/c1-3-4-14-6-9-16(10-7-14)24-12-18(21)19-17-11-15(20(22)23)8-5-13(17)2/h5-11H,3-4,12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5807 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -5.88675	SlogP: 3.87319	Reactive groups: 0

Topological Properties
Globularity: 0.0196723	Sterimol/B1: 2.45052	Sterimol/B2: 3.94019	Sterimol/B3: 4.57797
Sterimol/B4: 5.60195	Sterimol/L: 19.3312

Surface and Volume Properties
Accessible surface: 613.043	Positive charged surface: 345.414	Negative charged surface: 267.629	Volume: 317.5
Hydrophobic surface: 463.197	Hydrophilic surface: 149.846

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.