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NCID-ZINC01642640

 MMsINC code: MMs02284379
Type: Neutral
Formula: C13H23NO3
SMILES:   OC1CC(O)CCC1C(=O)C1CCC(N)CC1
InChI:   InChI=1/C13H23NO3/c14-9-3-1-8(2-4-9)13(17)11-6-5-10(15)7-12(11)16/h8-12,15-16H,1-7,14H2/t8-,9+,10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=43.7262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.331 g/mol  logS: -0.4312  SlogP: 0.5949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131278  Sterimol/B1: 2.14189  Sterimol/B2: 2.62542  Sterimol/B3: 4.39729
  Sterimol/B4: 5.48605  Sterimol/L: 13.5548 
 
 Surface and Volume Properties
  Accessible surface: 453.675  Positive charged surface: 356.131  Negative charged surface: 97.5442  Volume: 240.875
  Hydrophobic surface: 299.682  Hydrophilic surface: 153.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02284380
NCID-ZINC01642640