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NCID-ZINC04783627

 MMsINC code: MMs02406048
Type: Neutral
Formula: C20H31NO4
SMILES:   O=C1N(CCCOCCOCC(CC)CC)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C20H31NO4/c1-3-14(4-2)13-25-11-10-24-9-5-8-21-19(22)17-15-6-7-16(12-15)18(17)20(21)23/h6-7,14-18H,3-5,8-13H2,1-2H3/t15-,16+,17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=112.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.471 g/mol  logS: -2.78615  SlogP: 2.653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734013  Sterimol/B1: 2.53293  Sterimol/B2: 2.90601  Sterimol/B3: 6.42989
  Sterimol/B4: 7.21949  Sterimol/L: 18.4682 
 
 Surface and Volume Properties
  Accessible surface: 689.271  Positive charged surface: 515.521  Negative charged surface: 173.75  Volume: 359.125
  Hydrophobic surface: 534.966  Hydrophilic surface: 154.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.