Type: Neutral
Formula: C21H30O3
SMILES: |
O=C1CCC2(C3C(C4CCC(C(=O)C)C4(CC3)C)CCC2=C1)CO |
InChI: |
InChI=1/C21H30O3/c1-13(23)17-5-6-18-16-4-3-14-11-15(24)7-10-21(14,12-22)19(16)8-9-20(17,18)2/h11,16-19,22H,3-10,12H2,1-2H3/t16-,17-,18-,19-,20-,21+/m1/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 330.468 g/mol | logS: -4.5455 | SlogP: 3.6959 | Reactive groups: 1 |
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Topological Properties | | | |
Globularity: 0.199962 | Sterimol/B1: 2.06419 | Sterimol/B2: 3.92238 | Sterimol/B3: 5.13981 |
Sterimol/B4: 6.61401 | Sterimol/L: 14.5092 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 527.578 | Positive charged surface: 354.062 | Negative charged surface: 173.516 | Volume: 331.625 |
Hydrophobic surface: 396.549 | Hydrophilic surface: 131.029 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 |
Chiral centers: 6 | | | |
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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. | | | |