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IBS-ZINC02077774

 MMsINC code: MMs01781624
Type: Neutral
Formula: C20H32O5
SMILES:   O1C2(CCC13CC(OC3)=O)C1(C(CCC2C)C(CO)(C)C(O)CC1)C
InChI:   InChI=1/C20H32O5/c1-13-4-5-14-17(2,11-21)15(22)6-7-18(14,3)20(13)9-8-19(25-20)10-16(23)24-12-19/h13-15,21-22H,4-12H2,1-3H3/t13-,14+,15+,17+,18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=232.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.471 g/mol  logS: -2.77369  SlogP: 2.427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249885  Sterimol/B1: 2.48736  Sterimol/B2: 4.14451  Sterimol/B3: 4.18649
  Sterimol/B4: 7.44838  Sterimol/L: 13.1176 
 
 Surface and Volume Properties
  Accessible surface: 518.022  Positive charged surface: 367.228  Negative charged surface: 150.794  Volume: 334.5
  Hydrophobic surface: 328.042  Hydrophilic surface: 189.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.