MMsINC Database Search


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MMsINC code: MMs02328357

Type: Neutral
Formula: C₁₃H₁₄O₅

SMILES:

O(C(=O)C)c1cc(ccc1OC(=O)C)C(=O)CC

InChI:

InChI=1/C13H14O5/c1-4-11(16)10-5-6-12(17-8(2)14)13(7-10)18-9(3)15/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4823 kcal/mol

Physical Properties
Molecular Weight: 250.25 g/mol	logS: -2.60596	SlogP: 2.1299	Reactive groups: 0

Topological Properties
Globularity: 0.0446321	Sterimol/B1: 3.10486	Sterimol/B2: 3.4848	Sterimol/B3: 5.03312
Sterimol/B4: 5.03994	Sterimol/L: 14.2969

Surface and Volume Properties
Accessible surface: 490.1	Positive charged surface: 286.174	Negative charged surface: 203.926	Volume: 233.125
Hydrophobic surface: 360.117	Hydrophilic surface: 129.983

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.