MMsINC Database Search


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MMsINC code: MMs02660164

Type: Neutral
Formula: C₁₁H₁₃NO₅

SMILES:

O(CC)c1cc(ccc1[N+](=O)[O-])C(OCC)=O

InChI:

InChI=1/C11H13NO5/c1-3-16-10-7-8(11(13)17-4-2)5-6-9(10)12(14)15/h5-7H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6155 kcal/mol

Physical Properties
Molecular Weight: 239.227 g/mol	logS: -3.26164	SlogP: 2.1702	Reactive groups: 0

Topological Properties
Globularity: 0.0173376	Sterimol/B1: 2.37578	Sterimol/B2: 2.37722	Sterimol/B3: 2.57255
Sterimol/B4: 7.66047	Sterimol/L: 14.3607

Surface and Volume Properties
Accessible surface: 465.236	Positive charged surface: 280.701	Negative charged surface: 184.534	Volume: 219
Hydrophobic surface: 304.69	Hydrophilic surface: 160.546

Pharmacophoric Properties
Hydrogen bond donors: 0	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.