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ACROSORGANICS-ZINC04284411

 MMsINC code: MMs00018078
Type: Neutral
Formula: C30H50O2
SMILES:   O(C(=O)CC)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C30H50O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21-,23+,24+,25-,26+,27+,29+,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.728 g/mol  logS: -11.1568  SlogP: 8.3496  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0415058  Sterimol/B1: 3.64783  Sterimol/B2: 3.87855  Sterimol/B3: 4.36393
  Sterimol/B4: 4.98735  Sterimol/L: 25.2028 
 
 Surface and Volume Properties
  Accessible surface: 772.647  Positive charged surface: 577.973  Negative charged surface: 194.674  Volume: 488
  Hydrophobic surface: 628  Hydrophilic surface: 144.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.