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NCID-ZINC05080920

 MMsINC code: MMs02437414
Type: Neutral
Formula: C31H46O4
SMILES:   O=C1CC2(C(C3=CCC4C(CCC5C(C)(C)C(=O)CCC45C)(C)C3(CC2)C)CC1(C)
C)C(OC)=O
InChI:   InChI=1/C31H46O4/c1-26(2)17-20-19-9-10-22-28(5)13-12-23(32)27(3,4)21(28)11-14-30(22,7)29(19,6)15-16-31(20,18-24(26)33)25(34)35-8/h9,20-22H,10-18H2,1-8H3/t20-,21+,22+,28-,29-,30+,31+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=243.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.705 g/mol  logS: -6.8509  SlogP: 6.7092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261824  Sterimol/B1: 2.34215  Sterimol/B2: 4.3426  Sterimol/B3: 5.40032
  Sterimol/B4: 7.78791  Sterimol/L: 15.5009 
 
 Surface and Volume Properties
  Accessible surface: 651.837  Positive charged surface: 449.618  Negative charged surface: 202.218  Volume: 486.875
  Hydrophobic surface: 481.662  Hydrophilic surface: 170.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.