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ALFAAESAR-ZINC04096433
MMsINC code: MMs00024510
Type:
Ionized
Formula:
C
2
4
H
3
9
O
4
-
SMILES:
OC1CC2C(C3CCC(C(CCC(=O)[O-])C)C13C)CCC1CC(O)CCC12C
InChI:
InChI=1/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=103.807 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 391.572 g/mol
logS: -5.8974
SlogP: 3.1432
Reactive groups: 0
Topological Properties
Globularity: 0.238313
Sterimol/B1: 2.03084
Sterimol/B2: 5.56302
Sterimol/B3: 5.6829
Sterimol/B4: 6.75349
Sterimol/L: 16.2097
Surface and Volume Properties
Accessible surface: 608.416
Positive charged surface: 419.214
Negative charged surface: 189.202
Volume: 406.25
Hydrophobic surface: 395.813
Hydrophilic surface: 212.603
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Acid groups: 2
Basic groups: 0
Chiral centers: 10
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:
Parent related molecule:
MMs00024509
ALFAAESAR-ZINC04096433