MMsINC Database Search


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MMsINC code: MMs02685184

Type: Neutral
Formula: C₁₃H₁₄O₅

SMILES:

O(C(=O)C(C(=O)c1ccc(cc1)C)C(OC)=O)C

InChI:

InChI=1/C13H14O5/c1-8-4-6-9(7-5-8)11(14)10(12(15)17-2)13(16)18-3/h4-7,10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1867 kcal/mol

Physical Properties
Molecular Weight: 250.25 g/mol	logS: -2.73653	SlogP: 1.13992	Reactive groups: 0

Topological Properties
Globularity: 0.08558	Sterimol/B1: 2.77279	Sterimol/B2: 4.04608	Sterimol/B3: 4.52352
Sterimol/B4: 4.926	Sterimol/L: 14.4169

Surface and Volume Properties
Accessible surface: 488.326	Positive charged surface: 327.667	Negative charged surface: 160.659	Volume: 233.75
Hydrophobic surface: 402.343	Hydrophilic surface: 85.983

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.