MMsINC Database Search


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MMsINC code: MMs02672709

Type: Neutral
Formula: C₁₁H₁₆O₄

SMILES:

O(C)c1ccccc1COCC(O)CO

InChI:

InChI=1/C11H16O4/c1-14-11-5-3-2-4-9(11)7-15-8-10(13)6-12/h2-5,10,12-13H,6-8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9272 kcal/mol

Physical Properties
Molecular Weight: 212.245 g/mol	logS: -1.14638	SlogP: 0.8314	Reactive groups: 0

Topological Properties
Globularity: 0.032721	Sterimol/B1: 2.57473	Sterimol/B2: 2.60261	Sterimol/B3: 3.17153
Sterimol/B4: 7.14043	Sterimol/L: 14.2282

Surface and Volume Properties
Accessible surface: 457.013	Positive charged surface: 341.235	Negative charged surface: 115.778	Volume: 209.375
Hydrophobic surface: 351.424	Hydrophilic surface: 105.589

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.