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PUBCHEM-ZINC03874630

 MMsINC code: MMs03082503
Type: Neutral
Formula: C14H29NO2
SMILES:   OC(C(N)CC1CCCCC1)C(O)CC(C)C
InChI:   InChI=1/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/t12-,13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=49.9681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.391 g/mol  logS: -3.43928  SlogP: 2.052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758453  Sterimol/B1: 2.444  Sterimol/B2: 2.555  Sterimol/B3: 4.54931
  Sterimol/B4: 4.56391  Sterimol/L: 16.1371 
 
 Surface and Volume Properties
  Accessible surface: 510.773  Positive charged surface: 390.669  Negative charged surface: 120.104  Volume: 270.125
  Hydrophobic surface: 365.5  Hydrophilic surface: 145.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03082504
PUBCHEM-ZINC03874630