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IBS-ZINC03882061
MMsINC code: MMs01871622
Type:
Neutral
Formula:
C
2
6
H
3
6
O
6
SMILES:
OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)COC(=O)C(C
)(C)C
InChI:
InChI=1/C26H36O6/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h8,10,12,17-19,21,28,31H,6-7,9,11,13-14H2,1-5H3/t17-,18-,19+,21+,24-,25-,26-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=165.683 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 444.568 g/mol
logS: -4.58028
SlogP: 3.1546
Reactive groups: 1
Topological Properties
Globularity: 0.0789905
Sterimol/B1: 2.81566
Sterimol/B2: 4.98316
Sterimol/B3: 5.08399
Sterimol/B4: 5.6231
Sterimol/L: 19.1835
Surface and Volume Properties
Accessible surface: 685.214
Positive charged surface: 447.442
Negative charged surface: 237.772
Volume: 429.875
Hydrophobic surface: 447.132
Hydrophilic surface: 238.082
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Acid groups: 0
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: 1
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Ions/Tautomers related molecules
: no related molecules available.