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NCID-ZINC05758361

 MMsINC code: MMs02494653
Type: Neutral
Formula: C20H30O3
SMILES:   OC1CCC2C3C(CCC12C)C1(CC(CO)C(=O)C=C1CC3)C
InChI:   InChI=1/C20H30O3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17(22)12(11-21)10-20(13,16)2/h9,12,14-16,18,21,23H,3-8,10-11H2,1-2H3/t12-,14+,15-,16+,18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -4.13609  SlogP: 3.0976  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184178  Sterimol/B1: 2.15098  Sterimol/B2: 3.08103  Sterimol/B3: 5.72947
  Sterimol/B4: 6.09302  Sterimol/L: 13.88 
 
 Surface and Volume Properties
  Accessible surface: 518.439  Positive charged surface: 383.241  Negative charged surface: 135.197  Volume: 321.375
  Hydrophobic surface: 364.132  Hydrophilic surface: 154.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.