MMsINC Database Search


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MMsINC code: MMs02009533

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CCCC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0773 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.94	SlogP: 4.00934	Reactive groups: 0

Topological Properties
Globularity: 0.0116116	Sterimol/B1: 2.72042	Sterimol/B2: 2.87204	Sterimol/B3: 3.0908
Sterimol/B4: 5.65813	Sterimol/L: 21.2458

Surface and Volume Properties
Accessible surface: 628.929	Positive charged surface: 357.51	Negative charged surface: 271.419	Volume: 316
Hydrophobic surface: 501.427	Hydrophilic surface: 127.502

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.