MMsINC Database Search


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MMsINC code: MMs00694686

Type: Neutral
Formula: C₁₅H₁₄N₂O₆

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C(C)(C)c1cc([N+](=O)[O-])c(O)cc1

InChI:

InChI=1/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.694 kcal/mol

Physical Properties
Molecular Weight: 318.285 g/mol	logS: -5.38826	SlogP: 3.2401	Reactive groups: 0

Topological Properties
Globularity: 0.286912	Sterimol/B1: 2.11459	Sterimol/B2: 3.46487	Sterimol/B3: 5.5914
Sterimol/B4: 7.14958	Sterimol/L: 13.346

Surface and Volume Properties
Accessible surface: 506.255	Positive charged surface: 236.643	Negative charged surface: 269.612	Volume: 270.75
Hydrophobic surface: 236.935	Hydrophilic surface: 269.32

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