MMsINC Database Search


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MMsINC code: MMs00097988

Type: Neutral
Formula: C₁₃H₁₈N₂O₇

SMILES:

O1C(C(O)CO)C(O)C(O)C1Nc1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C13H18N2O7/c1-6-2-3-7(4-8(6)15(20)21)14-13-11(19)10(18)12(22-13)9(17)5-16/h2-4,9-14,16-19H,5H2,1H3/t9-,10+,11-,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.709 kcal/mol

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

Topological Properties
Globularity: 0.0957892	Sterimol/B1: 2.72656	Sterimol/B2: 4.10657	Sterimol/B3: 5.47091
Sterimol/B4: 5.95798	Sterimol/L: 15.1251

Surface and Volume Properties
Accessible surface: 537.951	Positive charged surface: 329.663	Negative charged surface: 208.288	Volume: 271.625
Hydrophobic surface: 267.217	Hydrophilic surface: 270.734

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.