MMsINC Database Search


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MMsINC code: MMs03519927

Type: Neutral
Formula: C₁₅H₂₆O₂

SMILES:

OC1(CCC(C(CCC(O)C(C)=C)=C)C1C)C

InChI:

InChI=1/C15H26O2/c1-10(2)14(16)7-6-11(3)13-8-9-15(5,17)12(13)4/h12-14,16-17H,1,3,6-9H2,2,4-5H3/t12-,13+,14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7104 kcal/mol

Physical Properties
Molecular Weight: 238.371 g/mol	logS: -1.95466	SlogP: 3.0569	Reactive groups: 0

Topological Properties
Globularity: 0.128685	Sterimol/B1: 2.33927	Sterimol/B2: 3.69955	Sterimol/B3: 5.1131
Sterimol/B4: 5.73047	Sterimol/L: 14.5244

Surface and Volume Properties
Accessible surface: 497.086	Positive charged surface: 344.028	Negative charged surface: 153.058	Volume: 266.125
Hydrophobic surface: 335.415	Hydrophilic surface: 161.671

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.