MMsINC Database Search


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MMsINC code: MMs00019098

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O1C=CC(O)C(O)C1COCc1ccccc1

InChI:

InChI=1/C13H16O4/c14-11-6-7-17-12(13(11)15)9-16-8-10-4-2-1-3-5-10/h1-7,11-15H,8-9H2/t11-,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9661 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -1.53827	SlogP: 1.1039	Reactive groups: 0

Topological Properties
Globularity: 0.0685011	Sterimol/B1: 2.98448	Sterimol/B2: 3.9401	Sterimol/B3: 4.04021
Sterimol/B4: 4.51519	Sterimol/L: 15.3095

Surface and Volume Properties
Accessible surface: 481.007	Positive charged surface: 305.368	Negative charged surface: 175.639	Volume: 228.375
Hydrophobic surface: 361.724	Hydrophilic surface: 119.283

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.