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IBS-ZINC02151068

 MMsINC code: MMs01795904
Type: Neutral
Formula: C12H23NO4
SMILES:   OC(=O)CCCC(N)CCCCCCC(O)=O
InChI:   InChI=1/C12H23NO4/c13-10(7-5-9-12(16)17)6-3-1-2-4-8-11(14)15/h10H,1-9,13H2,(H,14,15)(H,16,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=-5.58011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -1.07671  SlogP: 1.9938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261256  Sterimol/B1: 2.78761  Sterimol/B2: 2.94595  Sterimol/B3: 3.03539
  Sterimol/B4: 3.91417  Sterimol/L: 20.2707 
 
 Surface and Volume Properties
  Accessible surface: 525.522  Positive charged surface: 385.365  Negative charged surface: 140.157  Volume: 248.125
  Hydrophobic surface: 284.289  Hydrophilic surface: 241.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs01795905
IBS-ZINC02151068