MMsINC Database Search


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MMsINC code: MMs02263729

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O(C)C12c3c(C(CC1)C=C2)c(O)ccc3O

InChI:

InChI=1/C13H14O3/c1-16-13-6-4-8(5-7-13)11-9(14)2-3-10(15)12(11)13/h2-4,6,8,14-15H,5,7H2,1H3/t8-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1842 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -1.89381	SlogP: 2.6982	Reactive groups: 0

Topological Properties
Globularity: 0.189294	Sterimol/B1: 3.47488	Sterimol/B2: 3.82955	Sterimol/B3: 3.86205
Sterimol/B4: 5.2838	Sterimol/L: 11.1066

Surface and Volume Properties
Accessible surface: 405.232	Positive charged surface: 295.769	Negative charged surface: 109.463	Volume: 209.875
Hydrophobic surface: 292.97	Hydrophilic surface: 112.262

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

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.