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NCID-ZINC05886879
MMsINC code: MMs02509999
Type:
Neutral
Formula:
C
2
0
H
3
2
O
6
SMILES:
OC1CCC2(C(CCC(=C)C2CC(O)\C(=C/CO)\C(O)=O)C1(CO)C)C
InChI:
InChI=1/C20H32O6/c1-12-4-5-16-19(2,8-6-17(24)20(16,3)11-22)14(12)10-15(23)13(7-9-21)18(25)26/h7,14-17,21-24H,1,4-6,8-11H2,2-3H3,(H,25,26)/b13-7-/t14-,15-,16+,17-,19+,20-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=147.977 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 368.47 g/mol
logS: -2.74039
SlogP: 1.4827
Reactive groups: 0
Topological Properties
Globularity: 0.105995
Sterimol/B1: 1.97718
Sterimol/B2: 5.42864
Sterimol/B3: 5.6671
Sterimol/B4: 5.76509
Sterimol/L: 15.6021
Surface and Volume Properties
Accessible surface: 587.16
Positive charged surface: 402.141
Negative charged surface: 185.019
Volume: 355.25
Hydrophobic surface: 267.003
Hydrophilic surface: 320.157
Pharmacophoric Properties
Hydrogen bond donors: 6
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 6
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
search links for this molecule:
Ions/Tautomers related molecules
MMs02510000
NCID-ZINC05886879