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PUBCHEM-ZINC03874482

 MMsINC code: MMs03082407
Type: Neutral
Formula: C25H32O4
SMILES:   o1cccc1CCC(OC1CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)=O
InChI:   InChI=1/C25H32O4/c1-25-13-12-20-19-8-5-17(26)15-16(19)4-7-21(20)22(25)9-10-23(25)29-24(27)11-6-18-3-2-14-28-18/h2-3,14-15,19-23H,4-13H2,1H3/t19-,20-,21+,22+,23+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.527 g/mol  logS: -6.02242  SlogP: 5.26577  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180044  Sterimol/B1: 2.3396  Sterimol/B2: 2.4255  Sterimol/B3: 5.98767
  Sterimol/B4: 10.4045  Sterimol/L: 14.6345 
 
 Surface and Volume Properties
  Accessible surface: 653.691  Positive charged surface: 426.553  Negative charged surface: 227.138  Volume: 393.5
  Hydrophobic surface: 553.851  Hydrophilic surface: 99.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.