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NCID-ZINC05340998

 MMsINC code: MMs02453394
Type: Neutral
Formula: C30H50O2
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(CCC(C(C)C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C30H50O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h10,19-21,24-28H,8-9,11-18H2,1-7H3/t20-,21-,24-,25+,26-,27-,28+,29-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.728 g/mol  logS: -11.4702  SlogP: 8.2055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137974  Sterimol/B1: 2.2546  Sterimol/B2: 3.83769  Sterimol/B3: 5.00377
  Sterimol/B4: 10.0771  Sterimol/L: 17.3101 
 
 Surface and Volume Properties
  Accessible surface: 732.151  Positive charged surface: 526.088  Negative charged surface: 206.063  Volume: 481.5
  Hydrophobic surface: 584.526  Hydrophilic surface: 147.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.