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NCID-ZINC04972782

 MMsINC code: MMs02421542
Type: Neutral
Formula: C27H46O
SMILES:   OCC1C2=CCCCC2(C2C1C1CCC(C(CCCC(C)C)C)C1(CC2)C)C
InChI:   InChI=1/C27H46O/c1-18(2)9-8-10-19(3)21-12-13-23-25-20(17-28)22-11-6-7-15-26(22,4)24(25)14-16-27(21,23)5/h11,18-21,23-25,28H,6-10,12-17H2,1-5H3/t19-,20+,21+,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)=168.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.664 g/mol  logS: -10.525  SlogP: 7.2462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815452  Sterimol/B1: 3.12468  Sterimol/B2: 3.33933  Sterimol/B3: 4.64002
  Sterimol/B4: 7.74847  Sterimol/L: 17.9765 
 
 Surface and Volume Properties
  Accessible surface: 672.761  Positive charged surface: 520.798  Negative charged surface: 151.963  Volume: 435.125
  Hydrophobic surface: 533.731  Hydrophilic surface: 139.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.