MMsINC Database Search


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MMsINC code: MMs00687223

Type: Neutral
Formula: C₁₃H₁₈N₂O₇

SMILES:

O1C(CO)C(O)C(O)C(O)C1Nc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C13H18N2O7/c1-6-2-3-7(15(20)21)4-8(6)14-13-12(19)11(18)10(17)9(5-16)22-13/h2-4,9-14,16-19H,5H2,1H3/t9-,10-,11-,12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.858 kcal/mol

Physical Properties
Molecular Weight: 314.294 g/mol	logS: -1.49409	SlogP: -0.88498	Reactive groups: 0

Topological Properties
Globularity: 0.196502	Sterimol/B1: 2.11615	Sterimol/B2: 2.68848	Sterimol/B3: 5.66015
Sterimol/B4: 7.4598	Sterimol/L: 13.2994

Surface and Volume Properties
Accessible surface: 521.762	Positive charged surface: 309.822	Negative charged surface: 211.94	Volume: 270
Hydrophobic surface: 264.5	Hydrophilic surface: 257.262

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.