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FDA-ZINC03831214

 MMsINC code: MMs01727151
Type: Neutral
Formula: C20H30O2
SMILES:   OC1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)CC
InChI:   InChI=1/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17+,18-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -4.47783  SlogP: 4.2693  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166947  Sterimol/B1: 2.16556  Sterimol/B2: 3.19134  Sterimol/B3: 5.41391
  Sterimol/B4: 6.20057  Sterimol/L: 15.0383 
 
 Surface and Volume Properties
  Accessible surface: 509.012  Positive charged surface: 364.653  Negative charged surface: 144.359  Volume: 315.625
  Hydrophobic surface: 405.361  Hydrophilic surface: 103.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.