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NCID-ZINC05249442

 MMsINC code: MMs02450605
Type: Neutral
Formula: C24H38O4
SMILES:   OC1CC2CCC3C4CCC(C(CCC(O)=O)C)C4(C)C(=O)CC3C2(CC1)C
InChI:   InChI=1/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19-,20-,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.564 g/mol  logS: -5.53114  SlogP: 4.6861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191875  Sterimol/B1: 3.00715  Sterimol/B2: 4.30566  Sterimol/B3: 5.62377
  Sterimol/B4: 6.39442  Sterimol/L: 15.8457 
 
 Surface and Volume Properties
  Accessible surface: 597.995  Positive charged surface: 419.153  Negative charged surface: 178.842  Volume: 390.5
  Hydrophobic surface: 387.167  Hydrophilic surface: 210.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02450606
NCID-ZINC05249442