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AURORAFEINCHEMIE-ZINC04029151

 MMsINC code: MMs00463294
Type: Neutral
Formula: C26H41NO3
SMILES:   O(C(=O)C)C1CC2CCC3C4CC(N5CCCCC5)C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C26H41NO3/c1-17(28)30-19-9-11-25(2)18(15-19)7-8-20-21(25)10-12-26(3)22(20)16-23(24(26)29)27-13-5-4-6-14-27/h18-23H,4-16H2,1-3H3/t18-,19-,20+,21-,22+,23-,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.618 g/mol  logS: -5.9348  SlogP: 4.9943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087616  Sterimol/B1: 3.01668  Sterimol/B2: 3.66737  Sterimol/B3: 4.26926
  Sterimol/B4: 6.93677  Sterimol/L: 19.1494 
 
 Surface and Volume Properties
  Accessible surface: 667.568  Positive charged surface: 482.677  Negative charged surface: 184.892  Volume: 424
  Hydrophobic surface: 560.23  Hydrophilic surface: 107.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00463295
AURORAFEINCHEMIE-ZINC04029151