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CHEMBLOCK-ZINC00034439

 MMsINC code: MMs00486704
Type: Neutral
Formula: C18H32N2O3
SMILES:   O1C2(CCCCC2)C(O)(N(C2CC(NC(C2)(C)C)(C)C)C1=O)C
InChI:   InChI=1/C18H32N2O3/c1-15(2)11-13(12-16(3,4)19-15)20-14(21)23-18(17(20,5)22)9-7-6-8-10-18/h13,19,22H,6-12H2,1-5H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=52.3466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.465 g/mol  logS: -3.16271  SlogP: 3.1592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132396  Sterimol/B1: 2.46155  Sterimol/B2: 2.85189  Sterimol/B3: 5.0262
  Sterimol/B4: 7.11852  Sterimol/L: 14.4441 
 
 Surface and Volume Properties
  Accessible surface: 552.308  Positive charged surface: 399.157  Negative charged surface: 153.152  Volume: 331.625
  Hydrophobic surface: 399.628  Hydrophilic surface: 152.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00486705
CHEMBLOCK-ZINC00034439