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NCID-ZINC05084832

 MMsINC code: MMs02438535
Type: Neutral
Formula: C23H40O4
SMILES:   O(C(=O)C1(C2CC(C3C(CCC(C(C)C)C3CO)C2(CCC1)C)CO)C)C
InChI:   InChI=1/C23H40O4/c1-14(2)16-7-8-18-20(17(16)13-25)15(12-24)11-19-22(18,3)9-6-10-23(19,4)21(26)27-5/h14-20,24-25H,6-13H2,1-5H3/t15-,16+,17+,18+,19+,20+,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.569 g/mol  logS: -5.81035  SlogP: 3.8912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312757  Sterimol/B1: 2.54947  Sterimol/B2: 4.18189  Sterimol/B3: 6.86589
  Sterimol/B4: 6.8846  Sterimol/L: 14.1571 
 
 Surface and Volume Properties
  Accessible surface: 608.724  Positive charged surface: 471.051  Negative charged surface: 137.673  Volume: 393.125
  Hydrophobic surface: 430.536  Hydrophilic surface: 178.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.