MMsINC Database Search


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MMsINC code: MMs03400120

Type: Neutral
Formula: C₂₁H₃₀O₃

SMILES:

O1c2c(C3C(CCC4(OC34)C)C1(C)C)c(O)cc(c2)CCCCC

InChI:

InChI=1/C21H30O3/c1-5-6-7-8-13-11-15(22)18-16(12-13)23-20(2,3)14-9-10-21(4)19(24-21)17(14)18/h11-12,14,17,19,22H,5-10H2,1-4H3/t14-,17+,19-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0928 kcal/mol

Physical Properties
Molecular Weight: 330.468 g/mol	logS: -5.56836	SlogP: 4.94697	Reactive groups: 1

Topological Properties
Globularity: 0.0681959	Sterimol/B1: 3.62197	Sterimol/B2: 3.73657	Sterimol/B3: 5.1455
Sterimol/B4: 5.70584	Sterimol/L: 17.4617

Surface and Volume Properties
Accessible surface: 600.816	Positive charged surface: 433.278	Negative charged surface: 167.538	Volume: 344.625
Hydrophobic surface: 499.955	Hydrophilic surface: 100.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.