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PUBCHEM-ZINC06036164

 MMsINC code: MMs03505948
Type: Neutral
Formula: C30H46O2
SMILES:   O=C1CCC2(C(CC=C3C2=CCC2(C)C3(CCC2C(CC\C=C(/CO)\C)C)C)C1(C)C)
C
InChI:   InChI=1/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25,31H,8,10,12-13,15-19H2,1-7H3/b20-9-/t21-,22+,25+,28-,29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.696 g/mol  logS: -7.94107  SlogP: 7.4357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791388  Sterimol/B1: 3.03969  Sterimol/B2: 3.95635  Sterimol/B3: 4.6079
  Sterimol/B4: 7.9365  Sterimol/L: 19.0857 
 
 Surface and Volume Properties
  Accessible surface: 713.312  Positive charged surface: 497.849  Negative charged surface: 215.462  Volume: 476.375
  Hydrophobic surface: 511.866  Hydrophilic surface: 201.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.