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PUBCHEM-ZINC06031102
MMsINC code: MMs03503629
Type:
Neutral
Formula:
C
1
6
H
2
8
O
7
SMILES:
O1C(C(O)=O)C(O)C(O)C(O)C1OC1CC(CCC1C(C)C)C
InChI:
InChI=1/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/t8-,9+,10-,11+,12+,13+,14-,16+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=92.9839 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 332.393 g/mol
logS: -2.51218
SlogP: 0.356
Reactive groups: 0
Topological Properties
Globularity: 0.111103
Sterimol/B1: 2.04873
Sterimol/B2: 3.23502
Sterimol/B3: 3.65633
Sterimol/B4: 8.91258
Sterimol/L: 12.7046
Surface and Volume Properties
Accessible surface: 551.786
Positive charged surface: 394.846
Negative charged surface: 156.94
Volume: 311.875
Hydrophobic surface: 293.437
Hydrophilic surface: 258.349
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 7
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
MMs03503630
PUBCHEM-ZINC06031102