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IBS-ZINC04083581
MMsINC code: MMs01878980
Type:
Neutral
Formula:
C
2
3
H
3
2
O
6
SMILES:
O(C(=O)C)C1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)CO
InChI:
InChI=1/C23H32O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h10,16-18,20,24,27H,4-9,11-12H2,1-3H3/t16-,17-,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)=179.932 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 404.503 g/mol
logS: -3.55284
SlogP: 2.3524
Reactive groups: 1
Topological Properties
Globularity: 0.198675
Sterimol/B1: 2.22277
Sterimol/B2: 4.69091
Sterimol/B3: 4.8138
Sterimol/B4: 6.90918
Sterimol/L: 15.7074
Surface and Volume Properties
Accessible surface: 597.939
Positive charged surface: 394.067
Negative charged surface: 203.872
Volume: 379.875
Hydrophobic surface: 401.874
Hydrophilic surface: 196.065
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 7
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.