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NCID-ZINC05731962
MMsINC code: MMs02491237
Type:
Neutral
Formula:
C
3
1
H
5
0
O
4
SMILES:
OC1CC2=C(CCC3C(C)(C)C(O)CCC23C)C2(CCC(C(CCC(C(C(O)=O)C)=C)C)
C12C)C
InChI:
InChI=1/C31H50O4/c1-18(20(3)27(34)35)9-10-19(2)21-13-16-30(7)22-11-12-24-28(4,5)25(32)14-15-29(24,6)23(22)17-26(33)31(21,30)8/h19-21,24-26,32-33H,1,9-17H2,2-8H3,(H,34,35)/t19-,20-,21-,24-,25-,26+,29+,30-,31-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=221.567 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 486.737 g/mol
logS: -6.86506
SlogP: 6.7606
Reactive groups: 0
Topological Properties
Globularity: 0.0749081
Sterimol/B1: 2.96097
Sterimol/B2: 3.85709
Sterimol/B3: 4.22624
Sterimol/B4: 6.34037
Sterimol/L: 20.0038
Surface and Volume Properties
Accessible surface: 734.207
Positive charged surface: 515.765
Negative charged surface: 218.442
Volume: 506.25
Hydrophobic surface: 452.896
Hydrophilic surface: 281.311
Pharmacophoric Properties
Hydrogen bond donors: 4
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: 1
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs02491238
NCID-ZINC05731962