MMsINC Database Search


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MMsINC code: MMs02824070

Type: Neutral
Formula: C₁₁H₁₆O₄

SMILES:

O(CC(O)CO)c1ccccc1OCC

InChI:

InChI=1/C11H16O4/c1-2-14-10-5-3-4-6-11(10)15-8-9(13)7-12/h3-6,9,12-13H,2,7-8H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9074 kcal/mol

Physical Properties
Molecular Weight: 212.245 g/mol	logS: -1.40777	SlogP: 0.8173	Reactive groups: 0

Topological Properties
Globularity: 0.0403052	Sterimol/B1: 1.969	Sterimol/B2: 2.49593	Sterimol/B3: 3.30538
Sterimol/B4: 8.36555	Sterimol/L: 13.6329

Surface and Volume Properties
Accessible surface: 458.301	Positive charged surface: 322.884	Negative charged surface: 135.417	Volume: 208.875
Hydrophobic surface: 327.168	Hydrophilic surface: 131.133

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.