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PUBCHEM-ZINC04774939

 MMsINC code: MMs03169507
Type: Neutral
Formula: C26H42O5
SMILES:   OC1CC2C(C3CCC(C(CCC(OCC)=O)C)C13C)C(=O)CC1CC(O)CCC12C
InChI:   InChI=1/C26H42O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-20,22,24,27,29H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,22+,24+,25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.617 g/mol  logS: -4.92602  SlogP: 4.1354  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0587041  Sterimol/B1: 2.37973  Sterimol/B2: 3.37103  Sterimol/B3: 3.93365
  Sterimol/B4: 8.19577  Sterimol/L: 19.9257 
 
 Surface and Volume Properties
  Accessible surface: 690.213  Positive charged surface: 514.008  Negative charged surface: 176.204  Volume: 435.375
  Hydrophobic surface: 484.143  Hydrophilic surface: 206.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.