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NCID-ZINC05888228

 MMsINC code: MMs02510207
Type: Neutral
Formula: C28H39NO3
SMILES:   OC1CC(C2C3(CCC(C(CO)C)=C2c2c4c([nH]c2)cccc4)C1(C)C(CCC3O)C)C
InChI:   InChI=1/C28H39NO3/c1-16-13-24(32)27(4)18(3)9-10-23(31)28(27)12-11-19(17(2)15-30)25(26(16)28)21-14-29-22-8-6-5-7-20(21)22/h5-8,14,16-18,23-24,26,29-32H,9-13,15H2,1-4H3/t16-,17+,18-,23+,24+,26-,27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.624 g/mol  logS: -4.51783  SlogP: 5.1441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209424  Sterimol/B1: 2.99584  Sterimol/B2: 4.80613  Sterimol/B3: 5.70881
  Sterimol/B4: 6.34001  Sterimol/L: 15.2638 
 
 Surface and Volume Properties
  Accessible surface: 633.995  Positive charged surface: 455.691  Negative charged surface: 178.303  Volume: 440.25
  Hydrophobic surface: 439.835  Hydrophilic surface: 194.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.