MMsINC Database Search


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MMsINC code: MMs02995416

Type: Ionized
Formula: C₁₃H₁₆NO₇-

SMILES:

O1C(CO)C(O)C(O)C(O)C1Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H17NO7/c15-5-8-9(16)10(17)11(18)12(21-8)14-7-3-1-6(2-4-7)13(19)20/h1-4,8-12,14-18H,5H2,(H,19,20)/p-1/t8-,9-,10-,11+,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.497 kcal/mol

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

Topological Properties
Globularity: 0.128062	Sterimol/B1: 2.23238	Sterimol/B2: 3.11863	Sterimol/B3: 5.21132
Sterimol/B4: 5.90503	Sterimol/L: 14.8018

Surface and Volume Properties
Accessible surface: 498.594	Positive charged surface: 293.274	Negative charged surface: 205.32	Volume: 255.25
Hydrophobic surface: 243.417	Hydrophilic surface: 255.177

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:

MMs02995415
PUBCHEM-ZINC03110405