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MICROSOURCE-ZINC03978373
MMsINC code: MMs02189029
Type:
Neutral
Formula:
C
2
7
H
3
8
O
7
SMILES:
O1CC(=CC1=O)C1C2(CCC3C(CCC4CC(OC(=O)C)CCC34C)C2(O)CC1OC(=O)C
)C
InChI:
InChI=1/C27H38O7/c1-15(28)33-19-7-9-25(3)18(12-19)5-6-21-20(25)8-10-26(4)24(17-11-23(30)32-14-17)22(34-16(2)29)13-27(21,26)31/h11,18-22,24,31H,5-10,12-14H2,1-4H3/t18-,19-,20-,21+,22-,24-,25-,26+,27-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=148.361 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 474.594 g/mol
logS: -5.29647
SlogP: 3.7167
Reactive groups: 0
Topological Properties
Globularity: 0.089418
Sterimol/B1: 3.61401
Sterimol/B2: 4.28801
Sterimol/B3: 4.99418
Sterimol/B4: 5.27707
Sterimol/L: 20.1614
Surface and Volume Properties
Accessible surface: 699.904
Positive charged surface: 460.656
Negative charged surface: 239.248
Volume: 451.5
Hydrophobic surface: 495.494
Hydrophilic surface: 204.41
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
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: 0
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.