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SIAL-ZINC04546800

 MMsINC code: MMs03922127
Type: Neutral
Formula: C29H48O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)CO)C
InChI:   InChI=1/C29H48O3/c1-19(2)7-6-8-20(3)25-11-12-26-24-10-9-22-17-23(32-21(4)31)13-16-29(22,18-30)27(24)14-15-28(25,26)5/h9,19-20,23-27,30H,6-8,10-18H2,1-5H3/t20-,23+,24+,25-,26+,27+,28-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.7 g/mol  logS: -9.48492  SlogP: 6.9319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422118  Sterimol/B1: 2.13237  Sterimol/B2: 3.52513  Sterimol/B3: 4.50543
  Sterimol/B4: 6.57796  Sterimol/L: 23.8856 
 
 Surface and Volume Properties
  Accessible surface: 749.329  Positive charged surface: 562.311  Negative charged surface: 187.018  Volume: 474.875
  Hydrophobic surface: 602.288  Hydrophilic surface: 147.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.