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PUBCHEM-ZINC04831430

 MMsINC code: MMs03177176
Type: Neutral
Formula: C23H34O5
SMILES:   O(C(=O)C)C1CC2CCC3C4CCC(C(OC)=O)C4(C)C(=O)CC3C2(CC1)C
InChI:   InChI=1/C23H34O5/c1-13(24)28-15-9-10-22(2)14(11-15)5-6-16-17-7-8-18(21(26)27-4)23(17,3)20(25)12-19(16)22/h14-19H,5-12H2,1-4H3/t14-,15-,16+,17-,18-,19+,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -4.81411  SlogP: 3.929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119987  Sterimol/B1: 3.29295  Sterimol/B2: 3.80007  Sterimol/B3: 5.09604
  Sterimol/B4: 6.0604  Sterimol/L: 17.7249 
 
 Surface and Volume Properties
  Accessible surface: 622.065  Positive charged surface: 449.011  Negative charged surface: 173.054  Volume: 383.25
  Hydrophobic surface: 505.678  Hydrophilic surface: 116.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.