MMsINC Database Search


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MMsINC code: MMs00465633

Type: Neutral
Formula: C₁₃H₂₀O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(O)CCC

InChI:

InChI=1/C13H20O4/c1-5-6-10(14)9-7-11(15-2)13(17-4)12(8-9)16-3/h7-8,10,14H,5-6H2,1-4H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7768 kcal/mol

Physical Properties
Molecular Weight: 240.299 g/mol	logS: -2.35124	SlogP: 2.6414	Reactive groups: 0

Topological Properties
Globularity: 0.0705946	Sterimol/B1: 2.25726	Sterimol/B2: 4.56475	Sterimol/B3: 5.73173
Sterimol/B4: 6.10032	Sterimol/L: 14.6682

Surface and Volume Properties
Accessible surface: 497.046	Positive charged surface: 410.012	Negative charged surface: 87.0346	Volume: 245.125
Hydrophobic surface: 418.731	Hydrophilic surface: 78.315

Pharmacophoric Properties
Hydrogen bond donors: 1	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.