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LOPAC-ZINC04475234

 MMsINC code: MMs02126328
Type: Neutral
Formula: C21H28O2
SMILES:   O=C/1CC2C3C(CCC2(C)\C\1=C\C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17-,18-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.453 g/mol  logS: -5.61961  SlogP: 4.6436  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120216  Sterimol/B1: 2.97846  Sterimol/B2: 3.09408  Sterimol/B3: 4.46479
  Sterimol/B4: 5.2485  Sterimol/L: 15.8351 
 
 Surface and Volume Properties
  Accessible surface: 520.518  Positive charged surface: 347.047  Negative charged surface: 173.471  Volume: 320.125
  Hydrophobic surface: 401.049  Hydrophilic surface: 119.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.