MMsINC Database Search


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MMsINC code: MMs00285314

Type: Neutral
Formula: C₁₃H₁₇NO₅

SMILES:

O(CCC)c1ccccc1C(=O)NC(C(O)=O)CO

InChI:

InChI=1/C13H17NO5/c1-2-7-19-11-6-4-3-5-9(11)12(16)14-10(8-15)13(17)18/h3-6,10,15H,2,7-8H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.872 kcal/mol

Physical Properties
Molecular Weight: 267.281 g/mol	logS: -1.90367	SlogP: 0.6507	Reactive groups: 0

Topological Properties
Globularity: 0.0518241	Sterimol/B1: 2.59258	Sterimol/B2: 3.24024	Sterimol/B3: 3.87414
Sterimol/B4: 7.90818	Sterimol/L: 14.5393

Surface and Volume Properties
Accessible surface: 517.679	Positive charged surface: 348.922	Negative charged surface: 168.757	Volume: 251.125
Hydrophobic surface: 336.572	Hydrophilic surface: 181.107

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00285315
ASINEX-ZINC03068343