MMsINC Database Search


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MMsINC code: MMs02689790

Type: Neutral
Formula: C₁₁H₁₆O₄

SMILES:

O(C)c1cc(ccc1OC)CC(O)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4679 kcal/mol

Physical Properties
Molecular Weight: 212.245 g/mol	logS: -1.11559	SlogP: 0.59947	Reactive groups: 0

Topological Properties
Globularity: 0.0605906	Sterimol/B1: 2.31618	Sterimol/B2: 2.70358	Sterimol/B3: 3.39607
Sterimol/B4: 7.2164	Sterimol/L: 13.9886

Surface and Volume Properties
Accessible surface: 444.276	Positive charged surface: 348.861	Negative charged surface: 95.4157	Volume: 211
Hydrophobic surface: 336.478	Hydrophilic surface: 107.798

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.