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NCID-ZINC04726717

 MMsINC code: MMs02398629
Type: Neutral
Formula: C20H30O4
SMILES:   OC12C(CC(=O)C(=C1)C(C)C)C1(C(CC2)C(CCC1)(C(O)=O)C)C
InChI:   InChI=1/C20H30O4/c1-12(2)13-11-20(24)9-6-15-18(3,16(20)10-14(13)21)7-5-8-19(15,4)17(22)23/h11-12,15-16,24H,5-10H2,1-4H3,(H,22,23)/t15-,16+,18+,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.456 g/mol  logS: -3.93505  SlogP: 3.58  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139695  Sterimol/B1: 2.28374  Sterimol/B2: 4.26995  Sterimol/B3: 4.73571
  Sterimol/B4: 5.26486  Sterimol/L: 14.8371 
 
 Surface and Volume Properties
  Accessible surface: 533.942  Positive charged surface: 376.285  Negative charged surface: 157.656  Volume: 329
  Hydrophobic surface: 340.888  Hydrophilic surface: 193.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02398630
NCID-ZINC04726717