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IBS-ZINC02160305
MMsINC code: MMs01797508
Type:
Neutral
Formula:
C
2
4
H
3
6
O
4
SMILES:
O(C(=O)C)C1CC2=CCC3C4CC(C)C(O)(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:
InChI=1/C24H36O4/c1-14-12-21-19-7-6-17-13-18(28-16(3)26)8-10-22(17,4)20(19)9-11-23(21,5)24(14,27)15(2)25/h6,14,18-21,27H,7-13H2,1-5H3/t14-,18-,19-,20+,21+,22+,23+,24+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=144.54 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 388.548 g/mol
logS: -4.77528
SlogP: 4.447
Reactive groups: 0
Topological Properties
Globularity: 0.109701
Sterimol/B1: 2.41406
Sterimol/B2: 3.14314
Sterimol/B3: 4.07139
Sterimol/B4: 7.22704
Sterimol/L: 16.7063
Surface and Volume Properties
Accessible surface: 612.064
Positive charged surface: 419.542
Negative charged surface: 192.522
Volume: 391.25
Hydrophobic surface: 478.88
Hydrophilic surface: 133.184
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 8
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.