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MMsINC code: MMs03018162

Type: Neutral
Formula: C₁₃H₁₅NO₆

SMILES:

O(C(=O)C(NC(OCc1ccccc1)=O)C(O)=O)CC

InChI:

InChI=1/C13H15NO6/c1-2-19-12(17)10(11(15)16)14-13(18)20-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,14,18)(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1474 kcal/mol

Physical Properties
Molecular Weight: 281.264 g/mol	logS: -2.33905	SlogP: 1.1955	Reactive groups: 0

Topological Properties
Globularity: 0.0400345	Sterimol/B1: 3.1545	Sterimol/B2: 3.28562	Sterimol/B3: 3.51363
Sterimol/B4: 5.58956	Sterimol/L: 17.666

Surface and Volume Properties
Accessible surface: 538.691	Positive charged surface: 331.219	Negative charged surface: 207.472	Volume: 254.625
Hydrophobic surface: 337.638	Hydrophilic surface: 201.053

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

MMs03018163
PUBCHEM-ZINC03593152