MMsINC Database Search


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MMsINC code: MMs02401189

Type: Neutral
Formula: C₁₃H₂₄O₂

SMILES:

O(CCCO)C1CC2CCC1(C)C2(C)C

InChI:

InChI=1/C13H24O2/c1-12(2)10-5-6-13(12,3)11(9-10)15-8-4-7-14/h10-11,14H,4-9H2,1-3H3/t10-,11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5301 kcal/mol

Physical Properties
Molecular Weight: 212.333 g/mol	logS: -2.53549	SlogP: 2.6002	Reactive groups: 0

Topological Properties
Globularity: 0.171714	Sterimol/B1: 2.62748	Sterimol/B2: 3.50505	Sterimol/B3: 4.54368
Sterimol/B4: 5.35571	Sterimol/L: 13.4329

Surface and Volume Properties
Accessible surface: 449.266	Positive charged surface: 348.824	Negative charged surface: 100.442	Volume: 234
Hydrophobic surface: 348.506	Hydrophilic surface: 100.76

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.