MMsINC Database Search


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MMsINC code: MMs02337562

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)CCNCC(C)C

InChI:

InChI=1/C13H18N2O4/c1-10(2)9-14-7-8-19-13(16)11-3-5-12(6-4-11)15(17)18/h3-6,10,14H,7-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9069 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -3.05453	SlogP: 1.9972	Reactive groups: 0

Topological Properties
Globularity: 0.0574526	Sterimol/B1: 2.11975	Sterimol/B2: 4.39244	Sterimol/B3: 5.05149
Sterimol/B4: 5.26435	Sterimol/L: 16.4546

Surface and Volume Properties
Accessible surface: 529.696	Positive charged surface: 318.887	Negative charged surface: 210.809	Volume: 256.875
Hydrophobic surface: 363.677	Hydrophilic surface: 166.019

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

MMs02337563
NCID-ZINC01710398