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PUBCHEM-ZINC04095927
MMsINC code: MMs03089632
Type:
Neutral
Formula:
C
2
8
H
4
2
O
SMILES:
OC1CC2=CC=C3C4CCC(C(\C=C\C(C(C)C)=C)C)C4(CCC3C2(CC1)C)C
InChI:
InChI=1/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24+,25+,26-,27+,28-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=177.375 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 394.643 g/mol
logS: -9.70759
SlogP: 7.2509
Reactive groups: 0
Topological Properties
Globularity: 0.110397
Sterimol/B1: 3.9624
Sterimol/B2: 4.15129
Sterimol/B3: 4.19819
Sterimol/B4: 7.16239
Sterimol/L: 16.8839
Surface and Volume Properties
Accessible surface: 668.76
Positive charged surface: 473.74
Negative charged surface: 195.02
Volume: 435.75
Hydrophobic surface: 505.574
Hydrophilic surface: 163.186
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.