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PUBCHEM-ZINC05447545
MMsINC code: MMs03272392
Type:
Neutral
Formula:
C
2
0
H
2
6
O
3
SMILES:
O=C1CC2C(CCCC2(c2c1cc(cc2)C(C)C)C)(C(O)=O)C
InChI:
InChI=1/C20H26O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23)/t17-,19-,20-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=93.6562 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 314.425 g/mol
logS: -5.37464
SlogP: 4.5451
Reactive groups: 0
Topological Properties
Globularity: 0.119854
Sterimol/B1: 2.25958
Sterimol/B2: 4.69228
Sterimol/B3: 4.85874
Sterimol/B4: 5.45138
Sterimol/L: 14.9304
Surface and Volume Properties
Accessible surface: 527.835
Positive charged surface: 340.883
Negative charged surface: 186.952
Volume: 317.875
Hydrophobic surface: 343.91
Hydrophilic surface: 183.925
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 3
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
MMs03272393
PUBCHEM-ZINC05447545