MMsINC Database Search


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MMsINC code: MMs02862730

Type: Neutral
Formula: C₁₅H₁₈N₂O₆

SMILES:

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

InChI:

InChI=1/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.188 kcal/mol

Physical Properties
Molecular Weight: 322.317 g/mol	logS: -6.17466	SlogP: 3.8881	Reactive groups: 0

Topological Properties
Globularity: 0.193352	Sterimol/B1: 1.99749	Sterimol/B2: 2.84124	Sterimol/B3: 5.68675
Sterimol/B4: 8.28045	Sterimol/L: 14.5242

Surface and Volume Properties
Accessible surface: 541.332	Positive charged surface: 268.888	Negative charged surface: 272.444	Volume: 290.625
Hydrophobic surface: 336.607	Hydrophilic surface: 204.725

Pharmacophoric Properties
Hydrogen bond donors: 0	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.