MMsINC Database Search


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MMsINC code: MMs01821472

Type: Neutral
Formula: C₂₁H₃₄O₄

SMILES:

O1C(OCC1COCc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)(C)C

InChI:

InChI=1/C21H34O4/c1-19(2,3)16-9-14(10-17(18(16)22)20(4,5)6)11-23-12-15-13-24-21(7,8)25-15/h9-10,15,22H,11-13H2,1-8H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.415 kcal/mol

Physical Properties
Molecular Weight: 350.499 g/mol	logS: -5.69589	SlogP: 4.9217	Reactive groups: 0

Topological Properties
Globularity: 0.106954	Sterimol/B1: 2.07199	Sterimol/B2: 5.69191	Sterimol/B3: 6.12667
Sterimol/B4: 6.27887	Sterimol/L: 15.9418

Surface and Volume Properties
Accessible surface: 667.021	Positive charged surface: 480.049	Negative charged surface: 186.972	Volume: 373.875
Hydrophobic surface: 484.258	Hydrophilic surface: 182.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.