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IBS-ZINC04083557
MMsINC code: MMs01878974
Type:
Neutral
Formula:
C
2
1
H
2
8
O
5
SMILES:
OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(=O)CC12C)C(=O)CO
InChI:
InChI=1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=139.599 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 360.45 g/mol
logS: -2.82896
SlogP: 1.9898
Reactive groups: 1
Topological Properties
Globularity: 0.115967
Sterimol/B1: 2.00838
Sterimol/B2: 3.27503
Sterimol/B3: 5.1973
Sterimol/B4: 5.69249
Sterimol/L: 15.5007
Surface and Volume Properties
Accessible surface: 533.928
Positive charged surface: 346.778
Negative charged surface: 187.15
Volume: 339.875
Hydrophobic surface: 335.274
Hydrophilic surface: 198.654
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
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.