MMsINC Database Search


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MMsINC code: MMs02144630

Type: Neutral
Formula: C₁₃H₁₃NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C(/C#N)\C(O)=O

InChI:

InChI=1/C13H13NO5/c1-17-10-5-8(4-9(7-14)13(15)16)6-11(18-2)12(10)19-3/h4-6H,1-3H3,(H,15,16)/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7771 kcal/mol

Physical Properties
Molecular Weight: 263.249 g/mol	logS: -2.3982	SlogP: 1.70398	Reactive groups: 0

Topological Properties
Globularity: 0.0521839	Sterimol/B1: 2.04641	Sterimol/B2: 3.27484	Sterimol/B3: 3.28057
Sterimol/B4: 9.20868	Sterimol/L: 14.1073

Surface and Volume Properties
Accessible surface: 481.031	Positive charged surface: 351.749	Negative charged surface: 129.281	Volume: 241.75
Hydrophobic surface: 313.614	Hydrophilic surface: 167.417

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02144631
MAYBRIDGE-ZINC00163669