MMsINC Database Search


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MMsINC code: MMs03495612

Type: Neutral
Formula: C₁₄H₂₆O₂

SMILES:

OC(CCCC(C\C=C(/C(=O)C)\C)C)(C)C

InChI:

InChI=1/C14H26O2/c1-11(7-6-10-14(4,5)16)8-9-12(2)13(3)15/h9,11,16H,6-8,10H2,1-5H3/b12-9-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.169 kcal/mol

Physical Properties
Molecular Weight: 226.36 g/mol	logS: -3.04847	SlogP: 3.4891	Reactive groups: 1

Topological Properties
Globularity: 0.0680706	Sterimol/B1: 1.969	Sterimol/B2: 3.41697	Sterimol/B3: 3.48567
Sterimol/B4: 6.63551	Sterimol/L: 15.4395

Surface and Volume Properties
Accessible surface: 512.449	Positive charged surface: 347.571	Negative charged surface: 164.879	Volume: 260.875
Hydrophobic surface: 379.252	Hydrophilic surface: 133.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.