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IBS-ZINC04074053

 MMsINC code: MMs01878554
Type: Neutral
Formula: C24H34O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CC(C)=C(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C24H34O3/c1-14-12-21-19-7-6-17-13-18(27-16(3)26)8-10-23(17,4)20(19)9-11-24(21,5)22(14)15(2)25/h6,18-21H,7-13H2,1-5H3/t18-,19+,20+,21-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.533 g/mol  logS: -6.03419  SlogP: 5.3963  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.086055  Sterimol/B1: 2.61597  Sterimol/B2: 3.97586  Sterimol/B3: 4.34612
  Sterimol/B4: 6.41071  Sterimol/L: 18.0261 
 
 Surface and Volume Properties
  Accessible surface: 619.182  Positive charged surface: 410.894  Negative charged surface: 208.288  Volume: 380.5
  Hydrophobic surface: 503.047  Hydrophilic surface: 116.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.