MMsINC Database Search


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MMsINC code: MMs02991029

Type: Neutral
Formula: C₁₁H₁₁NO₅

SMILES:

O1C(c2ccccc2[N+](=O)[O-])C1C(OCC)=O

InChI:

InChI=1/C11H11NO5/c1-2-16-11(13)10-9(17-10)7-5-3-4-6-8(7)12(14)15/h3-6,9-10H,2H2,1H3/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7943 kcal/mol

Physical Properties
Molecular Weight: 237.211 g/mol	logS: -3.17553	SlogP: 1.6933	Reactive groups: 1

Topological Properties
Globularity: 0.0355838	Sterimol/B1: 2.94653	Sterimol/B2: 3.11954	Sterimol/B3: 3.59802
Sterimol/B4: 5.39945	Sterimol/L: 13.6443

Surface and Volume Properties
Accessible surface: 429.967	Positive charged surface: 244.791	Negative charged surface: 185.177	Volume: 209.75
Hydrophobic surface: 299.365	Hydrophilic surface: 130.602

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.