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MICROSOURCE-ZINC03978421

 MMsINC code: MMs02189075
Type: Neutral
Formula: C23H32O4
SMILES:   O1CC(=CC1=O)C1CC=C2C3C(C4(C(CC(O)CC4)CC3)C)C(O)CC12C
InChI:   InChI=1/C23H32O4/c1-22-8-7-15(24)10-14(22)3-4-16-18-6-5-17(13-9-20(26)27-12-13)23(18,2)11-19(25)21(16)22/h6,9,14-17,19,21,24-25H,3-5,7-8,10-12H2,1-2H3/t14-,15+,16-,17+,19+,21+,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.505 g/mol  logS: -3.93041  SlogP: 3.3803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167433  Sterimol/B1: 2.34073  Sterimol/B2: 4.01403  Sterimol/B3: 5.18682
  Sterimol/B4: 6.26646  Sterimol/L: 15.4794 
 
 Surface and Volume Properties
  Accessible surface: 561.614  Positive charged surface: 398.684  Negative charged surface: 162.929  Volume: 363.625
  Hydrophobic surface: 365.947  Hydrophilic surface: 195.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.