MMsINC Database Search


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MMsINC code: MMs03222837

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O(CC(O)COC(=O)C(C)=C)c1ccccc1

InChI:

InChI=1/C13H16O4/c1-10(2)13(15)17-9-11(14)8-16-12-6-4-3-5-7-12/h3-7,11,14H,1,8-9H2,2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9768 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -2.15407	SlogP: 1.5456	Reactive groups: 0

Topological Properties
Globularity: 0.02005	Sterimol/B1: 2.52732	Sterimol/B2: 2.58495	Sterimol/B3: 3.60785
Sterimol/B4: 5.20222	Sterimol/L: 17.1711

Surface and Volume Properties
Accessible surface: 498.195	Positive charged surface: 301.598	Negative charged surface: 196.597	Volume: 236.875
Hydrophobic surface: 374.78	Hydrophilic surface: 123.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.