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COMGENEX-ZINC06734563

 MMsINC code: MMs01197224
Type: Neutral
Formula: C22H36N2O4
SMILES:   O(C(=O)c1n(C)c(C)c(C(=O)C(N(C(=O)CCCCCC)CCC)C)c1C)C
InChI:   InChI=1/C22H36N2O4/c1-8-10-11-12-13-18(25)24(14-9-2)17(5)21(26)19-15(3)20(22(27)28-7)23(6)16(19)4/h17H,8-14H2,1-7H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=76.5992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.54 g/mol  logS: -4.22831  SlogP: 4.56794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293606  Sterimol/B1: 3.04655  Sterimol/B2: 3.49164  Sterimol/B3: 3.71871
  Sterimol/B4: 9.02265  Sterimol/L: 22.1739 
 
 Surface and Volume Properties
  Accessible surface: 732.215  Positive charged surface: 542.894  Negative charged surface: 189.321  Volume: 416.25
  Hydrophobic surface: 589.216  Hydrophilic surface: 142.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.