MMsINC Database Search


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MMsINC code: MMs00765047

Type: Neutral
Formula: C₁₁H₁₃NO₅

SMILES:

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

InChI:

InChI=1/C11H13NO5/c1-2-3-6-17-10-5-4-8(12(15)16)7-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8446 kcal/mol

Physical Properties
Molecular Weight: 239.227 g/mol	logS: -3.23909	SlogP: 2.4719	Reactive groups: 0

Topological Properties
Globularity: 0.0178248	Sterimol/B1: 2.37743	Sterimol/B2: 2.37963	Sterimol/B3: 4.48298
Sterimol/B4: 5.49449	Sterimol/L: 15.1809

Surface and Volume Properties
Accessible surface: 456.549	Positive charged surface: 263.961	Negative charged surface: 192.588	Volume: 213.125
Hydrophobic surface: 260.737	Hydrophilic surface: 195.812

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00765048
CHEMBRIDGE-ZINC04181844