MMsINC Database Search


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MMsINC code: MMs02375058

Type: Neutral
Formula: C₁₃H₁₇NO₆

SMILES:

O(C)c1ccc(cc1)COC(=O)NC(C(OC)=O)CO

InChI:

InChI=1/C13H17NO6/c1-18-10-5-3-9(4-6-10)8-20-13(17)14-11(7-15)12(16)19-2/h3-6,11,15H,7-8H2,1-2H3,(H,14,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.355 kcal/mol

Physical Properties
Molecular Weight: 283.28 g/mol	logS: -1.86384	SlogP: 0.7217	Reactive groups: 0

Topological Properties
Globularity: 0.0473961	Sterimol/B1: 2.78698	Sterimol/B2: 3.02316	Sterimol/B3: 4.20006
Sterimol/B4: 5.28412	Sterimol/L: 18.3144

Surface and Volume Properties
Accessible surface: 553.188	Positive charged surface: 408.792	Negative charged surface: 144.396	Volume: 260.625
Hydrophobic surface: 399.819	Hydrophilic surface: 153.369

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.