MMsINC Database Search


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MMsINC code: MMs01985501

Type: Neutral
Formula: C₁₄H₁₅NO₅

SMILES:

O(C(=O)c1cc(NC(=O)\C=C\C(O)=O)ccc1)CCC

InChI:

InChI=1/C14H15NO5/c1-2-8-20-14(19)10-4-3-5-11(9-10)15-12(16)6-7-13(17)18/h3-7,9H,2,8H2,1H3,(H,15,16)(H,17,18)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1818 kcal/mol

Physical Properties
Molecular Weight: 277.276 g/mol	logS: -2.99934	SlogP: 1.8327	Reactive groups: 0

Topological Properties
Globularity: 0.0123239	Sterimol/B1: 2.56367	Sterimol/B2: 2.58275	Sterimol/B3: 3.01083
Sterimol/B4: 7.3849	Sterimol/L: 18.3352

Surface and Volume Properties
Accessible surface: 544.538	Positive charged surface: 325.093	Negative charged surface: 219.445	Volume: 258.5
Hydrophobic surface: 332.523	Hydrophilic surface: 212.015

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01985502
IFLAB-ZINC01769884