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COMGENEX-ZINC06869300

 MMsINC code: MMs01217724
Type: Neutral
Formula: C18H32N2O3
SMILES:   O1CC(N(C(=O)CC(C)C)C12CCC(CC2)C)C(=O)NCCC
InChI:   InChI=1/C18H32N2O3/c1-5-10-19-17(22)15-12-23-18(8-6-14(4)7-9-18)20(15)16(21)11-13(2)3/h13-15H,5-12H2,1-4H3,(H,19,22)/t14-,15-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=47.9381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.465 g/mol  logS: -3.93204  SlogP: 2.6925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143057  Sterimol/B1: 2.11936  Sterimol/B2: 2.99708  Sterimol/B3: 5.11619
  Sterimol/B4: 10.4045  Sterimol/L: 15.8988 
 
 Surface and Volume Properties
  Accessible surface: 610.66  Positive charged surface: 474.78  Negative charged surface: 135.88  Volume: 340.25
  Hydrophobic surface: 489.998  Hydrophilic surface: 120.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.