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NCID-ZINC05014880
MMsINC code: MMs02428473
Type:
Neutral
Formula:
C
2
8
H
4
4
O
6
SMILES:
O(C(=O)CCC(O)=O)C1CC2CCC3C4CCC(C(CCC(O)=O)C)C4(CCC3C2(CC1)C)
C
InChI:
InChI=1/C28H44O6/c1-17(4-9-24(29)30)21-7-8-22-20-6-5-18-16-19(34-26(33)11-10-25(31)32)12-14-27(18,2)23(20)13-15-28(21,22)3/h17-23H,4-16H2,1-3H3,(H,29,30)(H,31,32)/t17-,18+,19+,20-,21+,22+,23-,27+,28-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=184.81 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 476.654 g/mol
logS: -8.6058
SlogP: 5.9228
Reactive groups: 1
Topological Properties
Globularity: 0.0676299
Sterimol/B1: 3.39077
Sterimol/B2: 4.46143
Sterimol/B3: 5.01378
Sterimol/B4: 6.52546
Sterimol/L: 23.0681
Surface and Volume Properties
Accessible surface: 751.792
Positive charged surface: 523.474
Negative charged surface: 228.317
Volume: 468.375
Hydrophobic surface: 477.577
Hydrophilic surface: 274.215
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 9
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs02428474
NCID-ZINC05014880