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IBS-ZINC02122950

 MMsINC code: MMs01790637
Type: Neutral
Formula: C23H34O4
SMILES:   OC1CC2=CCC3C4CCC(C(=O)COC(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h4,16-20,25H,5-13H2,1-3H3/t16-,17+,18-,19+,20+,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.521 g/mol  logS: -5.57643  SlogP: 4.0585  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101413  Sterimol/B1: 2.32489  Sterimol/B2: 3.04454  Sterimol/B3: 4.75034
  Sterimol/B4: 7.51751  Sterimol/L: 17.4168 
 
 Surface and Volume Properties
  Accessible surface: 611.262  Positive charged surface: 430.245  Negative charged surface: 181.017  Volume: 375.125
  Hydrophobic surface: 454.524  Hydrophilic surface: 156.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.