MMsINC Database Search


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MMsINC code: MMs03003289

Type: Neutral
Formula: C₁₄H₂₂O₄

SMILES:

O(CCO)c1cc(ccc1OCCO)C(C)(C)C

InChI:

InChI=1/C14H22O4/c1-14(2,3)11-4-5-12(17-8-6-15)13(10-11)18-9-7-16/h4-5,10,15-16H,6-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8137 kcal/mol

Physical Properties
Molecular Weight: 254.326 g/mol	logS: -3.10014	SlogP: 1.7263	Reactive groups: 0

Topological Properties
Globularity: 0.080443	Sterimol/B1: 2.60977	Sterimol/B2: 3.54488	Sterimol/B3: 3.6974
Sterimol/B4: 8.3476	Sterimol/L: 13.607

Surface and Volume Properties
Accessible surface: 526.906	Positive charged surface: 397.252	Negative charged surface: 129.653	Volume: 258.75
Hydrophobic surface: 359.076	Hydrophilic surface: 167.83

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.