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IBS-ZINC02159789

 MMsINC code: MMs01797421
Type: Neutral
Formula: C21H30O3
SMILES:   O=C1CCC2(C3C(C4CCC(C(=O)C)C4(CC3)C)CCC2=C1)CO
InChI:   InChI=1/C21H30O3/c1-13(23)17-5-6-18-16-4-3-14-11-15(24)7-10-21(14,12-22)19(16)8-9-20(17,18)2/h11,16-19,22H,3-10,12H2,1-2H3/t16-,17-,18+,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -4.5455  SlogP: 3.6959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.271553  Sterimol/B1: 2.18066  Sterimol/B2: 3.80613  Sterimol/B3: 4.96679
  Sterimol/B4: 7.1521  Sterimol/L: 12.0136 
 
 Surface and Volume Properties
  Accessible surface: 522.588  Positive charged surface: 367.035  Negative charged surface: 155.553  Volume: 331.125
  Hydrophobic surface: 398.379  Hydrophilic surface: 124.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.