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NCID-ZINC04429667

 MMsINC code: MMs02387643
Type: Neutral
Formula: C25H42O4
SMILES:   OC1CC2C(C3CCC(C(CCC(OC)=O)C)C13C)CCC1CC(O)CCC12C
InChI:   InChI=1/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.607 g/mol  logS: -6.04928  SlogP: 4.5663  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0880593  Sterimol/B1: 2.089  Sterimol/B2: 4.29685  Sterimol/B3: 4.51289
  Sterimol/B4: 6.63761  Sterimol/L: 19.5648 
 
 Surface and Volume Properties
  Accessible surface: 643.883  Positive charged surface: 498.308  Negative charged surface: 145.574  Volume: 415.875
  Hydrophobic surface: 477.602  Hydrophilic surface: 166.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.