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| SMILES: | O=C([O-])CCC1(C=2C(CCC1C(C)=C)C1(CCC(C(CC\C=C(/C(=O)[O-])\C) C)C1(CC=2)C)C)C |
| InChI: | InChI=1/C30H46O4/c1-19(2)22-11-12-25-24(28(22,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,14,20,22-23,25H,1,8-9,11-13,15-18H2,2-7H3,(H,31,32)(H,33,34)/p-2/b21-10-/t20-,22+,23-,25-,28+,29-,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=119.689 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 468.678 g/mol | logS: -10.0471 | SlogP: 4.9903 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0736898 | Sterimol/B1: 3.1801 | Sterimol/B2: 4.40236 | Sterimol/B3: 5.16144 | |||
| Sterimol/B4: 6.23039 | Sterimol/L: 21.3527 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.713 | Positive charged surface: 464.4 | Negative charged surface: 292.313 | Volume: 501.5 | |||
| Hydrophobic surface: 499.089 | Hydrophilic surface: 257.624 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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