MMsINC Database Search


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MMsINC code: MMs00275019

Type: Ionized
Formula: C₁₃H₁₆NO₅-

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)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.987 kcal/mol

Physical Properties
Molecular Weight: 266.273 g/mol	logS: -2.16412	SlogP: -0.684	Reactive groups: 0

Topological Properties
Globularity: 0.075853	Sterimol/B1: 2.55148	Sterimol/B2: 3.26516	Sterimol/B3: 4.3171
Sterimol/B4: 7.96997	Sterimol/L: 13.7078

Surface and Volume Properties
Accessible surface: 511.224	Positive charged surface: 319.237	Negative charged surface: 191.987	Volume: 249.375
Hydrophobic surface: 330.718	Hydrophilic surface: 180.506

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00275018
ASINEX-ZINC02568425