MMsINC Database Search


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MMsINC code: MMs02651481

Type: Neutral
Formula: C₁₄H₂₂O₄

SMILES:

O(C(C)(C)C)c1cc(O)c(OC(C)(C)C)cc1O

InChI:

InChI=1/C14H22O4/c1-13(2,3)17-11-7-10(16)12(8-9(11)15)18-14(4,5)6/h7-8,15-16H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=210.981 kcal/mol

Physical Properties
Molecular Weight: 254.326 g/mol	logS: -2.725	SlogP: 3.4524	Reactive groups: 0

Topological Properties
Globularity: 0.0863696	Sterimol/B1: 2.29167	Sterimol/B2: 3.96564	Sterimol/B3: 4.93119
Sterimol/B4: 5.08096	Sterimol/L: 14.5155

Surface and Volume Properties
Accessible surface: 492.492	Positive charged surface: 337.623	Negative charged surface: 154.869	Volume: 253.5
Hydrophobic surface: 281.195	Hydrophilic surface: 211.297

Pharmacophoric Properties
Hydrogen bond donors: 2	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.