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PUBCHEM-ZINC05434365

 MMsINC code: MMs03268836
Type: Neutral
Formula: C20H26O3
SMILES:   O=C1C2C(C3CCC(C(=O)C)C3(CC2)C)CC#CCC(=O)CC1
InChI:   InChI=1/C20H26O3/c1-13(21)17-8-9-18-15-6-4-3-5-14(22)7-10-19(23)16(15)11-12-20(17,18)2/h15-18H,5-12H2,1-2H3/t15-,16+,17-,18-,20+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.425 g/mol  logS: -3.81244  SlogP: 3.34971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126803  Sterimol/B1: 3.52006  Sterimol/B2: 3.8803  Sterimol/B3: 4.01602
  Sterimol/B4: 4.97345  Sterimol/L: 15.3736 
 
 Surface and Volume Properties
  Accessible surface: 515.134  Positive charged surface: 339.86  Negative charged surface: 175.274  Volume: 313.625
  Hydrophobic surface: 390.012  Hydrophilic surface: 125.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.