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NCID-ZINC05813375

 MMsINC code: MMs02502089
Type: Neutral
Formula: C20H32O3
SMILES:   O=C1CC(C)C(C2C1CC(=CCC2)C)(CC\C(=C/CO)\CO)C
InChI:   InChI=1/C20H32O3/c1-14-5-4-6-18-17(11-14)19(23)12-15(2)20(18,3)9-7-16(13-22)8-10-21/h5,8,15,17-18,21-22H,4,6-7,9-13H2,1-3H3/b16-8-/t15-,17+,18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -3.49249  SlogP: 3.6554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145505  Sterimol/B1: 2.2066  Sterimol/B2: 2.3078  Sterimol/B3: 5.43891
  Sterimol/B4: 7.53888  Sterimol/L: 14.2572 
 
 Surface and Volume Properties
  Accessible surface: 556.902  Positive charged surface: 403.992  Negative charged surface: 152.91  Volume: 335.125
  Hydrophobic surface: 367.153  Hydrophilic surface: 189.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.