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NCID-ZINC05441050

 MMsINC code: MMs02463440
Type: Neutral
Formula: C28H38O5
SMILES:   O1C=C(C=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC(OC(=O)C(C)=C)CC1)C
C3)C
InChI:   InChI=1/C28H38O5/c1-17(2)25(30)33-20-9-12-26(3)19(15-20)6-7-23-22(26)10-13-27(4)21(11-14-28(23,27)31)18-5-8-24(29)32-16-18/h5,8,16,19-23,31H,1,6-7,9-15H2,2-4H3/t19-,20+,21-,22+,23-,26+,27+,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.607 g/mol  logS: -6.18131  SlogP: 5.245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120699  Sterimol/B1: 3.48375  Sterimol/B2: 4.81704  Sterimol/B3: 5.17656
  Sterimol/B4: 5.35185  Sterimol/L: 19.5209 
 
 Surface and Volume Properties
  Accessible surface: 668.551  Positive charged surface: 415.608  Negative charged surface: 252.943  Volume: 449
  Hydrophobic surface: 486.955  Hydrophilic surface: 181.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.