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IBS-ZINC02115173
MMsINC code: MMs01788545
Type:
Neutral
Formula:
C
2
4
H
2
8
O
5
SMILES:
O1c2cc(OCC=3C(CCC(O)=O)(C)C(CCC=3C)C(C)=C)ccc2C=CC1=O
InChI:
InChI=1/C24H28O5/c1-15(2)19-9-5-16(3)20(24(19,4)12-11-22(25)26)14-28-18-8-6-17-7-10-23(27)29-21(17)13-18/h6-8,10,13,19H,1,5,9,11-12,14H2,2-4H3,(H,25,26)/t19-,24-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=136.207 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 396.483 g/mol
logS: -6.40131
SlogP: 5.1713
Reactive groups: 0
Topological Properties
Globularity: 0.204585
Sterimol/B1: 2.18884
Sterimol/B2: 4.71724
Sterimol/B3: 5.62868
Sterimol/B4: 8.34397
Sterimol/L: 16.4391
Surface and Volume Properties
Accessible surface: 646.425
Positive charged surface: 373.043
Negative charged surface: 273.382
Volume: 388.125
Hydrophobic surface: 444.135
Hydrophilic surface: 202.29
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
MMs01788546
IBS-ZINC02115173