MMsINC Database Search


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MMsINC code: MMs02325991

Type: Neutral
Formula: C₁₄H₂₂O₃

SMILES:

O(CCOCCO)c1cc(C)c(cc1)C(C)C

InChI:

InChI=1/C14H22O3/c1-11(2)14-5-4-13(10-12(14)3)17-9-8-16-7-6-15/h4-5,10-11,15H,6-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5662 kcal/mol

Physical Properties
Molecular Weight: 238.327 g/mol	logS: -3.35364	SlogP: 2.50612	Reactive groups: 0

Topological Properties
Globularity: 0.0766481	Sterimol/B1: 2.34161	Sterimol/B2: 2.51527	Sterimol/B3: 4.86787
Sterimol/B4: 6.05217	Sterimol/L: 15.9982

Surface and Volume Properties
Accessible surface: 522.725	Positive charged surface: 392.917	Negative charged surface: 129.807	Volume: 258.125
Hydrophobic surface: 420.164	Hydrophilic surface: 102.561

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