MMsINC Database Search


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MMsINC code: MMs03220916

Type: Neutral
Formula: C₂₀H₃₄O₃

SMILES:

O1CC1C(O)(CCC1C2(C(C(CCC2)(C)C)C(O)CC1=C)C)C

InChI:

InChI=1/C20H34O3/c1-13-11-15(21)17-18(2,3)8-6-9-19(17,4)14(13)7-10-20(5,22)16-12-23-16/h14-17,21-22H,1,6-12H2,2-5H3/t14-,15+,16-,17-,19+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.277 kcal/mol

Physical Properties
Molecular Weight: 322.489 g/mol	logS: -4.72224	SlogP: 3.686	Reactive groups: 1

Topological Properties
Globularity: 0.111297	Sterimol/B1: 2.5304	Sterimol/B2: 4.63424	Sterimol/B3: 4.69652
Sterimol/B4: 5.36468	Sterimol/L: 16.0201

Surface and Volume Properties
Accessible surface: 544.081	Positive charged surface: 370.112	Negative charged surface: 173.969	Volume: 341.375
Hydrophobic surface: 382.672	Hydrophilic surface: 161.409

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.