MMsINC Database Search


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MMsINC code: MMs00523960

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O(C)c1cc(ccc1OC)C1CCCCC1O

InChI:

InChI=1/C14H20O3/c1-16-13-8-7-10(9-14(13)17-2)11-5-3-4-6-12(11)15/h7-9,11-12,15H,3-6H2,1-2H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6343 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -2.46206	SlogP: 2.7223	Reactive groups: 0

Topological Properties
Globularity: 0.133965	Sterimol/B1: 1.9844	Sterimol/B2: 3.79297	Sterimol/B3: 4.42152
Sterimol/B4: 7.50777	Sterimol/L: 13.8346

Surface and Volume Properties
Accessible surface: 476.859	Positive charged surface: 387.939	Negative charged surface: 88.9203	Volume: 242.125
Hydrophobic surface: 416.659	Hydrophilic surface: 60.2

Pharmacophoric Properties
Hydrogen bond donors: 1	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.