MMsINC Database Search


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MMsINC code: MMs02426516

Type: Neutral
Formula: C₁₅H₂₄O₃

SMILES:

OC1CC(CC(C1)C)CCC1CC(=O)CCC1=O

InChI:

InChI=1/C15H24O3/c1-10-6-11(8-14(17)7-10)2-3-12-9-13(16)4-5-15(12)18/h10-12,14,17H,2-9H2,1H3/t10-,11-,12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5911 kcal/mol

Physical Properties
Molecular Weight: 252.354 g/mol	logS: -2.17969	SlogP: 2.502	Reactive groups: 0

Topological Properties
Globularity: 0.105987	Sterimol/B1: 2.62598	Sterimol/B2: 3.06094	Sterimol/B3: 4.66461
Sterimol/B4: 5.15889	Sterimol/L: 14.2663

Surface and Volume Properties
Accessible surface: 480.406	Positive charged surface: 349.243	Negative charged surface: 131.163	Volume: 257.625
Hydrophobic surface: 362.322	Hydrophilic surface: 118.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.