MMsINC Database Search


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MMsINC code: MMs00545873

Type: Ionized
Formula: C₁₃H₁₅N₂O₈-

SMILES:

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

InChI:

InChI=1/C13H16N2O8/c1-5-9(16)10(17)11(18)12(23-5)14-6-2-3-7(13(19)20)8(4-6)15(21)22/h2-5,9-12,14,16-18H,1H3,(H,19,20)/p-1/t5-,9+,10+,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1844 kcal/mol

Physical Properties
Molecular Weight: 327.269 g/mol	logS: -2.09322	SlogP: -1.8023	Reactive groups: 0

Topological Properties
Globularity: 0.0762701	Sterimol/B1: 2.23426	Sterimol/B2: 2.75499	Sterimol/B3: 4.55922
Sterimol/B4: 6.34497	Sterimol/L: 14.4161

Surface and Volume Properties
Accessible surface: 510.609	Positive charged surface: 258.155	Negative charged surface: 252.454	Volume: 266.75
Hydrophobic surface: 221.582	Hydrophilic surface: 289.027

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs00545872
CHEMBLOCK-ZINC04186488