MMsINC Database Search


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MMsINC code: MMs02892841

Type: Neutral
Formula: C₁₁H₁₄N₂O₅

SMILES:

O(C)c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(CC)C

InChI:

InChI=1/C11H14N2O5/c1-4-7(2)9-5-8(12(14)15)6-10(13(16)17)11(9)18-3/h5-7H,4H2,1-3H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9842 kcal/mol

Physical Properties
Molecular Weight: 254.242 g/mol	logS: -4.72185	SlogP: 3.0251	Reactive groups: 0

Topological Properties
Globularity: 0.154622	Sterimol/B1: 2.49855	Sterimol/B2: 4.63289	Sterimol/B3: 5.55641
Sterimol/B4: 5.74911	Sterimol/L: 12.0552

Surface and Volume Properties
Accessible surface: 443.312	Positive charged surface: 224.969	Negative charged surface: 218.343	Volume: 225.875
Hydrophobic surface: 243.113	Hydrophilic surface: 200.199

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.