MMsINC Database Search


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MMsINC code: MMs02341627

Type: Neutral
Formula: C₁₄H₂₂O₄

SMILES:

O(C)C1(OC)CC2(C(CC1)=C(C)C(=O)CC2)CO

InChI:

InChI=1/C14H22O4/c1-10-11-4-7-14(17-2,18-3)8-13(11,9-15)6-5-12(10)16/h15H,4-9H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.604 kcal/mol

Physical Properties
Molecular Weight: 254.326 g/mol	logS: -0.89082	SlogP: 1.8175	Reactive groups: 1

Topological Properties
Globularity: 0.221037	Sterimol/B1: 2.05365	Sterimol/B2: 3.37768	Sterimol/B3: 3.9018
Sterimol/B4: 6.49712	Sterimol/L: 12.1318

Surface and Volume Properties
Accessible surface: 449.352	Positive charged surface: 346.976	Negative charged surface: 102.376	Volume: 249.875
Hydrophobic surface: 362.373	Hydrophilic surface: 86.979

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.