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IBS-ZINC02944512
MMsINC code: MMs01870322
Type:
Ionized
Formula:
C
2
6
H
3
5
O
4
-
SMILES:
O=C1C2C3CC4C(C2C(=O)CC1)(C=C3C(C)C)CCC1C(CCCC14C)(C(=O)[O-])
C
InChI:
InChI=1/C26H36O4/c1-14(2)16-13-26-11-8-19-24(3,9-5-10-25(19,4)23(29)30)20(26)12-15(16)21-17(27)6-7-18(28)22(21)26/h13-15,19-22H,5-12H2,1-4H3,(H,29,30)/p-1/t15-,19-,20-,21-,22+,24-,25+,26-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=115.399 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 411.562 g/mol
logS: -5.89194
SlogP: 3.7257
Reactive groups: 0
Topological Properties
Globularity: 0.185722
Sterimol/B1: 4.13395
Sterimol/B2: 4.27661
Sterimol/B3: 4.668
Sterimol/B4: 6.09999
Sterimol/L: 15.069
Surface and Volume Properties
Accessible surface: 594.902
Positive charged surface: 387.606
Negative charged surface: 207.296
Volume: 411.875
Hydrophobic surface: 411.676
Hydrophilic surface: 183.226
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Acid groups: 2
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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Parent related molecule:
MMs01870321
IBS-ZINC02944512