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PUBCHEM-ZINC05434433
MMsINC code: MMs03268913
Type:
Neutral
Formula:
C
2
3
H
2
9
FO
5
SMILES:
FC12C(C3CCC(OC(=O)C)(C(=O)C)C3(CC1=O)C)CCC1=CC(=O)CCC12C
InChI:
InChI=1/C23H29FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-18H,5-10,12H2,1-4H3/t17-,18-,20-,21-,22-,23-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=140.156 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 404.478 g/mol
logS: -3.59724
SlogP: 4.1002
Reactive groups: 1
Topological Properties
Globularity: 0.16472
Sterimol/B1: 2.57235
Sterimol/B2: 2.79575
Sterimol/B3: 6.01386
Sterimol/B4: 6.31952
Sterimol/L: 15.7876
Surface and Volume Properties
Accessible surface: 574.148
Positive charged surface: 338.737
Negative charged surface: 235.411
Volume: 374.375
Hydrophobic surface: 423.633
Hydrophilic surface: 150.515
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
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
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Ions/Tautomers related molecules
: no related molecules available.