MMsINC Database Search


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MMsINC code: MMs03858485

Type: Neutral
Formula: C₁₃H₁₈N₂O₅

SMILES:

Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(CCCCC)C

InChI:

InChI=1/C13H18N2O5/c1-3-4-5-6-9(2)11-7-10(14(17)18)8-12(13(11)16)15(19)20/h7-9,16H,3-6H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8797 kcal/mol

Physical Properties
Molecular Weight: 282.296 g/mol	logS: -5.85518	SlogP: 3.8924	Reactive groups: 0

Topological Properties
Globularity: 0.101515	Sterimol/B1: 2.50353	Sterimol/B2: 5.20506	Sterimol/B3: 5.28143
Sterimol/B4: 5.44937	Sterimol/L: 15.8317

Surface and Volume Properties
Accessible surface: 514.459	Positive charged surface: 274.066	Negative charged surface: 240.393	Volume: 259.25
Hydrophobic surface: 280.657	Hydrophilic surface: 233.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.