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PUBCHEM-ZINC05178940
MMsINC code: MMs03221122
Type:
Neutral
Formula:
C
2
5
H
3
4
O
6
SMILES:
O1C2(CCC3C4C(C5(C(=CC(=O)C=C5)CC4)C)C(O)CC23C)C(=O)COC1(OCC)
C
InChI:
InChI=1/C25H34O6/c1-5-29-24(4)30-14-20(28)25(31-24)11-9-18-17-7-6-15-12-16(26)8-10-22(15,2)21(17)19(27)13-23(18,25)3/h8,10,12,17-19,21,27H,5-7,9,11,13-14H2,1-4H3/t17-,18+,19+,21+,22-,23+,24-,25-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=155.72 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 430.541 g/mol
logS: -5.10508
SlogP: 3.33
Reactive groups: 1
Topological Properties
Globularity: 0.154133
Sterimol/B1: 2.42171
Sterimol/B2: 2.78888
Sterimol/B3: 5.52957
Sterimol/B4: 8.4675
Sterimol/L: 15.3633
Surface and Volume Properties
Accessible surface: 628.924
Positive charged surface: 430.304
Negative charged surface: 198.62
Volume: 411
Hydrophobic surface: 444.574
Hydrophilic surface: 184.35
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
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
: no related molecules available.