MMsINC Database Search


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MMsINC code: MMs00451949

Type: Neutral
Formula: C₁₅H₂₈O₃

SMILES:

O1CCC(CC1(C)C)C(CCC(C)C)CC(O)=O

InChI:

InChI=1/C15H28O3/c1-11(2)5-6-12(9-14(16)17)13-7-8-18-15(3,4)10-13/h11-13H,5-10H2,1-4H3,(H,16,17)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7797 kcal/mol

Physical Properties
Molecular Weight: 256.386 g/mol	logS: -3.67194	SlogP: 3.7187	Reactive groups: 0

Topological Properties
Globularity: 0.15324	Sterimol/B1: 2.1239	Sterimol/B2: 4.07355	Sterimol/B3: 4.95211
Sterimol/B4: 6.03697	Sterimol/L: 13.2449

Surface and Volume Properties
Accessible surface: 502.691	Positive charged surface: 367.305	Negative charged surface: 135.387	Volume: 277.125
Hydrophobic surface: 348.907	Hydrophilic surface: 153.784

Pharmacophoric Properties
Hydrogen bond donors: 2	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.