MMsINC Database Search


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MMsINC code: MMs02843662

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

O1c2cc(ccc2OC1)\C=C\C(O)CCC

InChI:

InChI=1/C13H16O3/c1-2-3-11(14)6-4-10-5-7-12-13(8-10)16-9-15-12/h4-8,11,14H,2-3,9H2,1H3/b6-4+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0645 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.66102	SlogP: 2.5895	Reactive groups: 0

Topological Properties
Globularity: 0.0571334	Sterimol/B1: 2.3726	Sterimol/B2: 3.45485	Sterimol/B3: 4.26215
Sterimol/B4: 5.09174	Sterimol/L: 16.3714

Surface and Volume Properties
Accessible surface: 465.334	Positive charged surface: 314.832	Negative charged surface: 150.502	Volume: 223.25
Hydrophobic surface: 338.922	Hydrophilic surface: 126.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.