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PUBCHEM-ZINC05167229

 MMsINC code: MMs03219474
Type: Neutral
Formula: C25H32O4
SMILES:   O(C(=O)C)C1(C(=O)C)C2(C(CC1=C)C1C(CC2)C2(C(=CC(=O)CC2)C(C1)=
C)C)C
InChI:   InChI=1/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h13,19-20,22H,1-2,7-12H2,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.527 g/mol  logS: -5.7091  SlogP: 4.7414  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172459  Sterimol/B1: 2.54138  Sterimol/B2: 3.13669  Sterimol/B3: 6.24123
  Sterimol/B4: 6.89008  Sterimol/L: 15.4456 
 
 Surface and Volume Properties
  Accessible surface: 603.817  Positive charged surface: 365.543  Negative charged surface: 238.275  Volume: 396
  Hydrophobic surface: 441.822  Hydrophilic surface: 161.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.