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NCID-ZINC05104560

 MMsINC code: MMs02440888
Type: Neutral
Formula: C20H32O2
SMILES:   OC(=O)C1(C2CCC3=C(CCC(C3)C(C)C)C2(CCC1)C)C
InChI:   InChI=1/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h13-14,17H,5-12H2,1-4H3,(H,21,22)/t14-,17-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -6.08727  SlogP: 5.4302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109118  Sterimol/B1: 2.64279  Sterimol/B2: 3.07946  Sterimol/B3: 4.44855
  Sterimol/B4: 5.9762  Sterimol/L: 14.9929 
 
 Surface and Volume Properties
  Accessible surface: 529.949  Positive charged surface: 388.164  Negative charged surface: 141.784  Volume: 324.25
  Hydrophobic surface: 384.64  Hydrophilic surface: 145.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02440889
NCID-ZINC05104560