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NCID-ZINC04683713

 MMsINC code: MMs02393144
Type: Neutral
Formula: C25H42O3
SMILES:   OC1CC2CCC3C4CCC(C(CCC(OC)=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H42O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,5-15H2,1-4H3/t16-,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)=146.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.608 g/mol  logS: -8.64774  SlogP: 5.5955  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0564329  Sterimol/B1: 2.04163  Sterimol/B2: 3.37361  Sterimol/B3: 3.91736
  Sterimol/B4: 6.68724  Sterimol/L: 20.4624 
 
 Surface and Volume Properties
  Accessible surface: 642.46  Positive charged surface: 507.269  Negative charged surface: 135.191  Volume: 411.25
  Hydrophobic surface: 517.578  Hydrophilic surface: 124.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.