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NCID-ZINC05566659

 MMsINC code: MMs02475564
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)=54.0053 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: 0.225053  Sterimol/B1: 2.40921  Sterimol/B2: 2.93797  Sterimol/B3: 5.22728
  Sterimol/B4: 5.41269  Sterimol/L: 12.0643 
 
 Surface and Volume Properties
  Accessible surface: 441.528  Positive charged surface: 347.028  Negative charged surface: 94.5003  Volume: 240.75
  Hydrophobic surface: 290.511  Hydrophilic surface: 151.017
 
 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


MMs02475565
NCID-ZINC05566659