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IBS-ZINC02160207

 MMsINC code: MMs01797484
Type: Neutral
Formula: C25H42O4
SMILES:   OC1CC2C(C3CCC(C(CCC(OC)=O)C)C13C)CCC1CC(O)CCC12C
InChI:   InChI=1/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16+,17+,18+,19+,20-,21-,22-,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.607 g/mol  logS: -6.04928  SlogP: 4.5663  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.226531  Sterimol/B1: 1.99835  Sterimol/B2: 5.13062  Sterimol/B3: 7.14528
  Sterimol/B4: 7.36493  Sterimol/L: 15.1057 
 
 Surface and Volume Properties
  Accessible surface: 639.734  Positive charged surface: 495.809  Negative charged surface: 143.925  Volume: 415.375
  Hydrophobic surface: 470.285  Hydrophilic surface: 169.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.