MMsINC Database Search


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MMsINC code: MMs02488888

Type: Neutral
Formula: C₁₅H₂₄O₄

SMILES:

O1C2C(CC3(C(C(C2)C)C(O)CC3O)C)C(C)C1=O

InChI:

InChI=1/C15H24O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7-13,16-17H,4-6H2,1-3H3/t7-,8-,9-,10+,11-,12-,13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.188 kcal/mol

Physical Properties
Molecular Weight: 268.353 g/mol	logS: -1.8769	SlogP: 1.342	Reactive groups: 0

Topological Properties
Globularity: 0.303499	Sterimol/B1: 2.32758	Sterimol/B2: 2.37766	Sterimol/B3: 6.18757
Sterimol/B4: 6.21417	Sterimol/L: 11.9237

Surface and Volume Properties
Accessible surface: 452.87	Positive charged surface: 321.613	Negative charged surface: 131.257	Volume: 258.75
Hydrophobic surface: 258.218	Hydrophilic surface: 194.652

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 8

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.