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NCID-ZINC05350866

 MMsINC code: MMs02453888
Type: Neutral
Formula: C26H38O3
SMILES:   OC1CC=2C(C3C(C4CC=5C(C(C)C(=O)C=5CC(CO)C)C4(CC3)C)CC=2)CC1
InChI:   InChI=1/C26H38O3/c1-14(13-27)10-22-21-12-23-20-6-4-16-11-17(28)5-7-18(16)19(20)8-9-26(23,3)24(21)15(2)25(22)29/h4,14-15,17-20,23-24,27-28H,5-13H2,1-3H3/t14-,15-,17+,18+,19+,20+,23+,24+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.587 g/mol  logS: -5.27796  SlogP: 4.68  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0673754  Sterimol/B1: 2.2495  Sterimol/B2: 2.79434  Sterimol/B3: 4.15087
  Sterimol/B4: 8.58448  Sterimol/L: 17.3141 
 
 Surface and Volume Properties
  Accessible surface: 638.698  Positive charged surface: 489.108  Negative charged surface: 149.59  Volume: 408
  Hydrophobic surface: 465.331  Hydrophilic surface: 173.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.