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NCID-ZINC05202160

 MMsINC code: MMs02447866
Type: Neutral
Formula: C28H38O5
SMILES:   O1C(=O)C(C)=C(CC1C(O)(C)C1(O)CCC2C3C(CCC12C)C1(C(CC=CC1=O)=C
C3)C)C
InChI:   InChI=1/C28H38O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)28(32)14-12-20-19-10-9-18-7-6-8-22(29)26(18,4)21(19)11-13-25(20,28)3/h6,8-9,19-21,23,31-32H,7,10-15H2,1-5H3/t19-,20+,21-,23-,25+,26+,27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=285.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.607 g/mol  logS: -5.04277  SlogP: 4.4283  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.226245  Sterimol/B1: 2.6004  Sterimol/B2: 3.18304  Sterimol/B3: 5.30615
  Sterimol/B4: 9.0512  Sterimol/L: 14.0457 
 
 Surface and Volume Properties
  Accessible surface: 632.743  Positive charged surface: 414.112  Negative charged surface: 218.631  Volume: 441.625
  Hydrophobic surface: 458.558  Hydrophilic surface: 174.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.