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COMGENEX-ZINC06776761

 MMsINC code: MMs01209024
Type: Neutral
Formula: C18H30N2O3
SMILES:   O1CC(N(C(=O)C2CC2)C12CCC(CC2)C)C(=O)NC(CC)C
InChI:   InChI=1/C18H30N2O3/c1-4-13(3)19-16(21)15-11-23-18(9-7-12(2)8-10-18)20(15)17(22)14-5-6-14/h12-15H,4-11H2,1-3H3,(H,19,21)/t12-,13-,15+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=189.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.449 g/mol  logS: -3.32854  SlogP: 2.4449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126371  Sterimol/B1: 2.73849  Sterimol/B2: 4.13011  Sterimol/B3: 4.95573
  Sterimol/B4: 6.14724  Sterimol/L: 14.5877 
 
 Surface and Volume Properties
  Accessible surface: 544.818  Positive charged surface: 400.261  Negative charged surface: 144.557  Volume: 328
  Hydrophobic surface: 424.636  Hydrophilic surface: 120.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.