MMsINC Database Search


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MMsINC code: MMs01737074

Type: Ionized
Formula: C₁₃H₁₆NO₇-

SMILES:

O1C(CO)C(O)C(O)C(O)C1Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C13H17NO7/c15-5-8-9(16)10(17)11(18)12(21-8)14-7-3-1-2-6(4-7)13(19)20/h1-4,8-12,14-18H,5H2,(H,19,20)/p-1/t8-,9-,10-,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7679 kcal/mol

Physical Properties
Molecular Weight: 298.271 g/mol	logS: -0.77324	SlogP: -2.7381	Reactive groups: 0

Topological Properties
Globularity: 0.164179	Sterimol/B1: 3.31168	Sterimol/B2: 3.32891	Sterimol/B3: 4.42847
Sterimol/B4: 5.72157	Sterimol/L: 13.5105

Surface and Volume Properties
Accessible surface: 488.018	Positive charged surface: 284.385	Negative charged surface: 203.633	Volume: 256.25
Hydrophobic surface: 242.712	Hydrophilic surface: 245.306

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01737073
IBS-ZINC00487092