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IBS-ZINC02282028

 MMsINC code: MMs01823093
Type: Neutral
Formula: C14H29NO3
SMILES:   O(C(=O)CCCCCCCCC(O)CN(C)C)C
InChI:   InChI=1/C14H29NO3/c1-15(2)12-13(16)10-8-6-4-5-7-9-11-14(17)18-3/h13,16H,4-12H2,1-3H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=32.4951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.39 g/mol  logS: -2.24217  SlogP: 2.2027  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0225712  Sterimol/B1: 2.37199  Sterimol/B2: 3.15902  Sterimol/B3: 3.56841
  Sterimol/B4: 4.22395  Sterimol/L: 22.0006 
 
 Surface and Volume Properties
  Accessible surface: 593.25  Positive charged surface: 514.635  Negative charged surface: 78.6157  Volume: 288.75
  Hydrophobic surface: 508.453  Hydrophilic surface: 84.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01823094
IBS-ZINC02282028