MMsINC Database Search


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MMsINC code: MMs00034628

Type: Neutral
Formula: C₁₈H₂₈O₅

SMILES:

O1C2CCC3(C(CCC4OC(=O)CC34)C2(COC1COC)C)C

InChI:

InChI=1/C18H28O5/c1-17-7-6-14-18(2,10-21-16(23-14)9-20-3)13(17)5-4-12-11(17)8-15(19)22-12/h11-14,16H,4-10H2,1-3H3/t11-,12-,13-,14-,16-,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.284 kcal/mol

Physical Properties
Molecular Weight: 324.417 g/mol	logS: -2.61403	SlogP: 2.5224	Reactive groups: 0

Topological Properties
Globularity: 0.201427	Sterimol/B1: 2.43566	Sterimol/B2: 3.86406	Sterimol/B3: 4.48959
Sterimol/B4: 6.6818	Sterimol/L: 13.9722

Surface and Volume Properties
Accessible surface: 502.411	Positive charged surface: 382.311	Negative charged surface: 120.1	Volume: 312.125
Hydrophobic surface: 380.798	Hydrophilic surface: 121.613

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.