MMsINC Database Search


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MMsINC code: MMs00044596

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

O(CC(O)C)c1cccc(O)c1C(=O)C

InChI:

InChI=1/C11H14O4/c1-7(12)6-15-10-5-3-4-9(14)11(10)8(2)13/h3-5,7,12,14H,6H2,1-2H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0026 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -1.51025	SlogP: 1.3544	Reactive groups: 0

Topological Properties
Globularity: 0.111751	Sterimol/B1: 2.32226	Sterimol/B2: 4.19102	Sterimol/B3: 4.6882
Sterimol/B4: 5.26047	Sterimol/L: 11.4871

Surface and Volume Properties
Accessible surface: 425.764	Positive charged surface: 273.09	Negative charged surface: 152.674	Volume: 202.125
Hydrophobic surface: 285.698	Hydrophilic surface: 140.066

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.