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PUBCHEM-ZINC05977131

 MMsINC code: MMs03472552
Type: Neutral
Formula: C13H25NO3
SMILES:   O(C(C)C)C(=O)C(O)C(N)CC1CCCCC1
InChI:   InChI=1/C13H25NO3/c1-9(2)17-13(16)12(15)11(14)8-10-6-4-3-5-7-10/h9-12,15H,3-8,14H2,1-2H3/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=43.2753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.347 g/mol  logS: -3.14499  SlogP: 1.5966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687059  Sterimol/B1: 2.4161  Sterimol/B2: 4.23296  Sterimol/B3: 4.28953
  Sterimol/B4: 4.8725  Sterimol/L: 15.1374 
 
 Surface and Volume Properties
  Accessible surface: 501.325  Positive charged surface: 369.992  Negative charged surface: 131.333  Volume: 255.625
  Hydrophobic surface: 358.225  Hydrophilic surface: 143.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03472553
PUBCHEM-ZINC05977131