MMsINC Database Search


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MMsINC code: MMs02845080

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\CO

InChI:

InChI=1/C12H16O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-5,7-8,13H,6H2,1-3H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8033 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -1.81286	SlogP: 1.7179	Reactive groups: 0

Topological Properties
Globularity: 0.0391785	Sterimol/B1: 2.08009	Sterimol/B2: 2.33832	Sterimol/B3: 3.19056
Sterimol/B4: 9.27385	Sterimol/L: 14.0106

Surface and Volume Properties
Accessible surface: 474.01	Positive charged surface: 383.401	Negative charged surface: 90.609	Volume: 223.875
Hydrophobic surface: 372.874	Hydrophilic surface: 101.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.