MMsINC Database Search


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MMsINC code: MMs03076994

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

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

InChI:

InChI=1/C11H14N2O4/c1-2-3-8-12-11(14)17-10-6-4-9(5-7-10)13(15)16/h4-7H,2-3,8H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7133 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -3.40669	SlogP: 2.4833	Reactive groups: 0

Topological Properties
Globularity: 0.0315328	Sterimol/B1: 2.99084	Sterimol/B2: 3.03357	Sterimol/B3: 3.68782
Sterimol/B4: 3.73783	Sterimol/L: 17.1579

Surface and Volume Properties
Accessible surface: 479.13	Positive charged surface: 276.174	Negative charged surface: 202.956	Volume: 219.25
Hydrophobic surface: 314.146	Hydrophilic surface: 164.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.