MMsINC Database Search


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MMsINC code: MMs01635906

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

O(c1ccccc1[N+](=O)[O-])c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C14H11NO5/c1-19-14(16)10-6-8-11(9-7-10)20-13-5-3-2-4-12(13)15(17)18/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2949 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -4.33955	SlogP: 3.1737	Reactive groups: 0

Topological Properties
Globularity: 0.0568601	Sterimol/B1: 2.64217	Sterimol/B2: 4.10025	Sterimol/B3: 4.28492
Sterimol/B4: 4.86111	Sterimol/L: 15.4369

Surface and Volume Properties
Accessible surface: 490.395	Positive charged surface: 270.923	Negative charged surface: 219.472	Volume: 241.875
Hydrophobic surface: 370.773	Hydrophilic surface: 119.622

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.