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PUBCHEM-ZINC04096811

 MMsINC code: MMs03090123
Type: Neutral
Formula: C27H46O2
SMILES:   OC1CC2=CCC3C4CCC(C(O)(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.663 g/mol  logS: -7.86393  SlogP: 6.5036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607828  Sterimol/B1: 3.35121  Sterimol/B2: 3.7964  Sterimol/B3: 4.41892
  Sterimol/B4: 6.85164  Sterimol/L: 19.1065 
 
 Surface and Volume Properties
  Accessible surface: 673.295  Positive charged surface: 501.416  Negative charged surface: 171.879  Volume: 436.875
  Hydrophobic surface: 510.258  Hydrophilic surface: 163.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.