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NCID-ZINC05566659

 MMsINC code: MMs02475565
Type: Ionized
Formula: C13H24NO3+
SMILES:   OC1CC(O)CCC1C(=O)C1CCC([NH3+])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/p+1/t8-,9+,10-,11+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=21.5499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.339 g/mol  logS: -0.40681  SlogP: -0.1219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182889  Sterimol/B1: 2.17994  Sterimol/B2: 4.09012  Sterimol/B3: 4.26067
  Sterimol/B4: 5.51218  Sterimol/L: 12.7962 
 
 Surface and Volume Properties
  Accessible surface: 453.218  Positive charged surface: 362.663  Negative charged surface: 90.5548  Volume: 246.25
  Hydrophobic surface: 296.48  Hydrophilic surface: 156.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02475564
NCID-ZINC05566659