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NCID-ZINC04429693

 MMsINC code: MMs02387665
Type: Neutral
Formula: C20H32O3
SMILES:   OC1(CCC2C3C(C4(C(CC(=O)CC4)CC3)C)C(O)CC12C)C
InChI:   InChI=1/C20H32O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h12,14-17,22-23H,4-11H2,1-3H3/t12-,14-,15-,16-,17+,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -3.21571  SlogP: 3.32  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147789  Sterimol/B1: 2.25087  Sterimol/B2: 3.6431  Sterimol/B3: 5.04325
  Sterimol/B4: 5.13337  Sterimol/L: 14.3911 
 
 Surface and Volume Properties
  Accessible surface: 501.288  Positive charged surface: 366.264  Negative charged surface: 135.025  Volume: 320.375
  Hydrophobic surface: 362.237  Hydrophilic surface: 139.051
 
 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.