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SPECS-ZINC05037527

 MMsINC code: MMs03943758
Type: Neutral
Formula: C23H34O5
SMILES:   O1C23C4C(CCC2(C)C(CC13)C(OC)=O)C1(C(CC(OC(=O)C)CC1)CC4)C
InChI:   InChI=1/C23H34O5/c1-13(24)27-15-7-9-21(2)14(11-15)5-6-17-16(21)8-10-22(3)18(20(25)26-4)12-19-23(17,22)28-19/h14-19H,5-12H2,1-4H3/t14-,15+,16+,17-,18+,19-,21+,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -4.71071  SlogP: 3.8813  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155823  Sterimol/B1: 3.08834  Sterimol/B2: 4.41311  Sterimol/B3: 4.58141
  Sterimol/B4: 6.54135  Sterimol/L: 17.4882 
 
 Surface and Volume Properties
  Accessible surface: 608.91  Positive charged surface: 432.87  Negative charged surface: 176.041  Volume: 380.875
  Hydrophobic surface: 495.754  Hydrophilic surface: 113.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.