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ACROSORGANICS-ZINC04787738
MMsINC code: MMs00018583
Type:
Neutral
Formula:
C
2
9
H
5
2
O
SMILES:
OC1CC2CCC3C4CCC(C(CCC(C(C)C)CC)C)C4(CCC3C2(CC1)C)C
InChI:
InChI=1/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=217.363 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 416.734 g/mol
logS: -12.4031
SlogP: 8.1047
Reactive groups: 0
Topological Properties
Globularity: 0.0983969
Sterimol/B1: 2.2988
Sterimol/B2: 2.75126
Sterimol/B3: 6.22568
Sterimol/B4: 7.02591
Sterimol/L: 19.2883
Surface and Volume Properties
Accessible surface: 695.969
Positive charged surface: 519.109
Negative charged surface: 176.86
Volume: 467.25
Hydrophobic surface: 542.474
Hydrophilic surface: 153.495
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Acid groups: 0
Basic groups: 0
Chiral centers: 10
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.