MMsINC Database Search


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MMsINC code: MMs02337557

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

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

InChI:

InChI=1/C13H18N2O4/c1-2-3-8-14-9-10-19-13(16)11-4-6-12(7-5-11)15(17)18/h4-7,14H,2-3,8-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0549 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -3.36798	SlogP: 2.1413	Reactive groups: 0

Topological Properties
Globularity: 0.0359149	Sterimol/B1: 2.51787	Sterimol/B2: 3.10398	Sterimol/B3: 3.8156
Sterimol/B4: 7.10998	Sterimol/L: 17.1767

Surface and Volume Properties
Accessible surface: 542.175	Positive charged surface: 340.155	Negative charged surface: 202.019	Volume: 256.375
Hydrophobic surface: 382.885	Hydrophilic surface: 159.29

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

MMs02337558
NCID-ZINC01710394