MMsINC Database Search


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MMsINC code: MMs02487121

Type: Neutral
Formula: C₁₈H₃₀O₄

SMILES:

O1C2C(CC1=O)C(O)C1(C(CCC1OC(C)(C)C)C(C2)C)C

InChI:

InChI=1/C18H30O4/c1-10-8-13-11(9-15(19)21-13)16(20)18(5)12(10)6-7-14(18)22-17(2,3)4/h10-14,16,20H,6-9H2,1-5H3/t10-,11-,12-,13+,14+,16+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.702 kcal/mol

Physical Properties
Molecular Weight: 310.434 g/mol	logS: -3.00194	SlogP: 2.9188	Reactive groups: 0

Topological Properties
Globularity: 0.173646	Sterimol/B1: 2.29103	Sterimol/B2: 3.33897	Sterimol/B3: 3.90756
Sterimol/B4: 8.39909	Sterimol/L: 12.3155

Surface and Volume Properties
Accessible surface: 504.439	Positive charged surface: 347.265	Negative charged surface: 157.174	Volume: 309.625
Hydrophobic surface: 331.177	Hydrophilic surface: 173.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.