Type: Neutral
Formula: C22H36O2
SMILES: |
O(CCC)C1CCC2C3C(CCC12C)C1(C(=CC(O)CC1)CC3)C |
InChI: |
InChI=1/C22H36O2/c1-4-13-24-20-8-7-18-17-6-5-15-14-16(23)9-11-21(15,2)19(17)10-12-22(18,20)3/h14,16-20,23H,4-13H2,1-3H3/t16-,17-,18+,19-,20+,21-,22+/m1/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 332.528 g/mol | logS: -5.12419 | SlogP: 5.1053 | Reactive groups: 0 |
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Topological Properties | | | |
Globularity: 0.106354 | Sterimol/B1: 3.13832 | Sterimol/B2: 3.42468 | Sterimol/B3: 4.55703 |
Sterimol/B4: 6.14253 | Sterimol/L: 17.4756 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 586.492 | Positive charged surface: 451.105 | Negative charged surface: 135.386 | Volume: 359.25 |
Hydrophobic surface: 470.367 | Hydrophilic surface: 116.125 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 |
Chiral centers: 7 | | | |
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Drug- and Lead-like Properties | | | |
Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | |
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Ions/Tautomers related molecules: no related molecules available. | | | |