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NCID-ZINC04311232

 MMsINC code: MMs02383395
Type: Neutral
Formula: C30H48O
SMILES:   O=C1CCC2(C(CCC3(C2CCC2C4C(CCC23C)(CCC4C(C)=C)C)C)C1(C)C)C
InChI:   InChI=1/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22+,23-,25+,27+,28-,29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=277.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.713 g/mol  logS: -11.5461  SlogP: 8.233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.386306  Sterimol/B1: 2.15718  Sterimol/B2: 2.56228  Sterimol/B3: 7.10816
  Sterimol/B4: 8.49458  Sterimol/L: 12.6261 
 
 Surface and Volume Properties
  Accessible surface: 581.07  Positive charged surface: 409.278  Negative charged surface: 171.792  Volume: 454.25
  Hydrophobic surface: 476.487  Hydrophilic surface: 104.583
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.