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NCID-ZINC05249370
MMsINC code: MMs02450543
Type:
Neutral
Formula:
C
2
7
H
4
2
O
4
SMILES:
OC1CC2=CCC3C4CC(=O)C(C(C(=O)CCC(CO)C)C)C4(CCC3C2(CC1)C)C
InChI:
InChI=1/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3/t16-,17-,19-,20+,21+,22+,25-,26-,27-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=201.555 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 430.629 g/mol
logS: -4.71211
SlogP: 4.7191
Reactive groups: 1
Topological Properties
Globularity: 0.130431
Sterimol/B1: 2.97588
Sterimol/B2: 4.51992
Sterimol/B3: 5.81705
Sterimol/B4: 6.44223
Sterimol/L: 17.4424
Surface and Volume Properties
Accessible surface: 680.022
Positive charged surface: 490.353
Negative charged surface: 189.669
Volume: 435.375
Hydrophobic surface: 464.966
Hydrophilic surface: 215.056
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 9
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.