MMsINC Database Search


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MMsINC code: MMs02604940

Type: Neutral
Formula: C₁₃H₁₃NO₅

SMILES:

O(C(=O)c1ccc(cc1)CNC(=O)\C=C/C(O)=O)C

InChI:

InChI=1/C13H13NO5/c1-19-13(18)10-4-2-9(3-5-10)8-14-11(15)6-7-12(16)17/h2-7H,8H2,1H3,(H,14,15)(H,16,17)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4057 kcal/mol

Physical Properties
Molecular Weight: 263.249 g/mol	logS: -2.4144	SlogP: 0.9966	Reactive groups: 0

Topological Properties
Globularity: 0.0415919	Sterimol/B1: 2.69285	Sterimol/B2: 2.8502	Sterimol/B3: 3.78281
Sterimol/B4: 4.40488	Sterimol/L: 17.8049

Surface and Volume Properties
Accessible surface: 510.52	Positive charged surface: 324.695	Negative charged surface: 185.825	Volume: 241.5
Hydrophobic surface: 333.803	Hydrophilic surface: 176.717

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

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Ions/Tautomers related molecules: no related molecules available.