MMsINC Database Search


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MMsINC code: MMs00694597

Type: Neutral
Formula: C₁₂H₁₆N₂O₆

SMILES:

O1CC(O)C(O)C(O)C1Nc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C12H16N2O6/c1-6-2-3-7(14(18)19)4-8(6)13-12-11(17)10(16)9(15)5-20-12/h2-4,9-13,15-17H,5H2,1H3/t9-,10+,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.326 kcal/mol

Physical Properties
Molecular Weight: 284.268 g/mol	logS: -1.69663	SlogP: -0.24588	Reactive groups: 0

Topological Properties
Globularity: 0.124666	Sterimol/B1: 2.1954	Sterimol/B2: 3.32529	Sterimol/B3: 4.47515
Sterimol/B4: 7.856	Sterimol/L: 13.1804

Surface and Volume Properties
Accessible surface: 476.305	Positive charged surface: 269.696	Negative charged surface: 206.609	Volume: 242.75
Hydrophobic surface: 253.319	Hydrophilic surface: 222.986

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.