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MICROSOURCE-ZINC03978524
MMsINC code: MMs02189194
Type:
Neutral
Formula:
C
3
0
H
5
2
O
SMILES:
OC1CCC2(C(CCC3=C2CCC2(C)C3(CCC2C(CCCC(C)C)C)C)C1(C)C)C
InChI:
InChI=1/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22+,25-,26-,28+,29+,30-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=175.444 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 428.745 g/mol
logS: -10.7574
SlogP: 8.559
Reactive groups: 0
Topological Properties
Globularity: 0.0850221
Sterimol/B1: 2.25743
Sterimol/B2: 3.43413
Sterimol/B3: 4.46983
Sterimol/B4: 8.9339
Sterimol/L: 18.5761
Surface and Volume Properties
Accessible surface: 704.674
Positive charged surface: 525.109
Negative charged surface: 179.566
Volume: 481.875
Hydrophobic surface: 535.831
Hydrophilic surface: 168.843
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
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: 1
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.