MMsINC Database Search


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MMsINC code: MMs00338341

Type: Ionized
Formula: C₁₃H₁₁NO₆-2

SMILES:

O1CCCC1C(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C13H13NO6/c15-11(10-2-1-3-20-10)14-9-5-7(12(16)17)4-8(6-9)13(18)19/h4-6,10H,1-3H2,(H,14,15)(H,16,17)(H,18,19)/p-2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7179 kcal/mol

Physical Properties
Molecular Weight: 277.232 g/mol	logS: -2.74169	SlogP: -1.4689	Reactive groups: 0

Topological Properties
Globularity: 0.0417408	Sterimol/B1: 3.10245	Sterimol/B2: 3.20916	Sterimol/B3: 5.29718
Sterimol/B4: 5.46957	Sterimol/L: 14.3835

Surface and Volume Properties
Accessible surface: 476.783	Positive charged surface: 240.097	Negative charged surface: 236.686	Volume: 236.625
Hydrophobic surface: 244.236	Hydrophilic surface: 232.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs00338340
ASINEX-ZINC04454414