MMsINC Database Search


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MMsINC code: MMs03293348

Type: Neutral
Formula: C₂₁H₃₀O₃

SMILES:

O1c2c(C3C(CC(O)C(=C3)C)C1(C)C)c(O)cc(c2)CCCCC

InChI:

InChI=1/C21H30O3/c1-5-6-7-8-14-10-18(23)20-15-9-13(2)17(22)12-16(15)21(3,4)24-19(20)11-14/h9-11,15-17,22-23H,5-8,12H2,1-4H3/t15-,16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8491 kcal/mol

Physical Properties
Molecular Weight: 330.468 g/mol	logS: -5.06813	SlogP: 4.70657	Reactive groups: 0

Topological Properties
Globularity: 0.0915674	Sterimol/B1: 3.05425	Sterimol/B2: 5.09331	Sterimol/B3: 5.14076
Sterimol/B4: 5.87321	Sterimol/L: 16.9857

Surface and Volume Properties
Accessible surface: 612.004	Positive charged surface: 436.388	Negative charged surface: 175.616	Volume: 344.875
Hydrophobic surface: 463.401	Hydrophilic surface: 148.603

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

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.