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IBS-ZINC04062193

 MMsINC code: MMs01877920
Type: Neutral
Formula: C29H48O2
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,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)=233.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.701 g/mol  logS: -10.955  SlogP: 7.9595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942996  Sterimol/B1: 3.61229  Sterimol/B2: 4.27738  Sterimol/B3: 4.72255
  Sterimol/B4: 8.53081  Sterimol/L: 19.5283 
 
 Surface and Volume Properties
  Accessible surface: 730.065  Positive charged surface: 526.081  Negative charged surface: 203.985  Volume: 466.5
  Hydrophobic surface: 591.768  Hydrophilic surface: 138.297
 
 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.