MMsINC Database Search


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MMsINC code: MMs03581999

Type: Neutral
Formula: C₂₀H₃₂O₅

SMILES:

O1CC=C(CCC2C3(C(CCC2CO)C(CCC3)(CO)CO)C)C1=O

InChI:

InChI=1/C20H32O5/c1-19-8-2-9-20(12-22,13-23)17(19)6-4-15(11-21)16(19)5-3-14-7-10-25-18(14)24/h7,15-17,21-23H,2-6,8-13H2,1H3/t15-,16+,17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.249 kcal/mol

Physical Properties
Molecular Weight: 352.471 g/mol	logS: -3.78424	SlogP: 2.0457	Reactive groups: 0

Topological Properties
Globularity: 0.131649	Sterimol/B1: 2.34816	Sterimol/B2: 2.97667	Sterimol/B3: 5.19206
Sterimol/B4: 7.24508	Sterimol/L: 16.3292

Surface and Volume Properties
Accessible surface: 565.799	Positive charged surface: 426.274	Negative charged surface: 139.525	Volume: 346
Hydrophobic surface: 325.247	Hydrophilic surface: 240.552

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.