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AURORAFEINCHEMIE-ZINC04073975

 MMsINC code: MMs00466746
Type: Neutral
Formula: C29H48O
SMILES:   O=C1CC2=CCC3C4CCC(C(CCC(C(C)C)CC)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H48O/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/h10,19-21,24-27H,7-9,11-18H2,1-6H3/t20-,21-,24+,25-,26+,27-,28+,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.702 g/mol  logS: -11.5814  SlogP: 8.233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683222  Sterimol/B1: 2.59627  Sterimol/B2: 3.14753  Sterimol/B3: 5.39411
  Sterimol/B4: 5.76397  Sterimol/L: 19.7424 
 
 Surface and Volume Properties
  Accessible surface: 695.463  Positive charged surface: 502.531  Negative charged surface: 192.932  Volume: 460.875
  Hydrophobic surface: 533.327  Hydrophilic surface: 162.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.