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PUBCHEM-ZINC06036241

 MMsINC code: MMs03506062
Type: Neutral
Formula: C25H42O4
SMILES:   OC1C2C3CCC(C(CCC(OC)=O)C)C3(CCC2C2(C(C1)CC(O)CC2)C)C
InChI:   InChI=1/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,23+,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.607 g/mol  logS: -6.67618  SlogP: 4.5663  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0754773  Sterimol/B1: 2.11823  Sterimol/B2: 3.60702  Sterimol/B3: 4.55729
  Sterimol/B4: 6.61601  Sterimol/L: 20.1859 
 
 Surface and Volume Properties
  Accessible surface: 642.364  Positive charged surface: 504.877  Negative charged surface: 137.486  Volume: 417
  Hydrophobic surface: 490.703  Hydrophilic surface: 151.661
 
 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.