MMsINC Database Search


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MMsINC code: MMs00482831

Type: Ionized
Formula: C₁₃H₁₆NO₇-

SMILES:

O(CCCC(=O)[O-])c1cc([N+](=O)[O-])c(cc1OC)C(O)C

InChI:

InChI=1/C13H17NO7/c1-8(15)9-6-11(20-2)12(7-10(9)14(18)19)21-5-3-4-13(16)17/h6-8,15H,3-5H2,1-2H3,(H,16,17)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2133 kcal/mol

Physical Properties
Molecular Weight: 298.271 g/mol	logS: -2.71408	SlogP: 0.6611	Reactive groups: 0

Topological Properties
Globularity: 0.0464256	Sterimol/B1: 2.13078	Sterimol/B2: 4.4119	Sterimol/B3: 4.56109
Sterimol/B4: 6.8412	Sterimol/L: 16.095

Surface and Volume Properties
Accessible surface: 533.434	Positive charged surface: 321.571	Negative charged surface: 211.863	Volume: 261.625
Hydrophobic surface: 292.993	Hydrophilic surface: 240.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00482830
BACHEM-ZINC02244334