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PUBCHEM-ZINC03874631

 MMsINC code: MMs03082506
Type: Ionized
Formula: C14H30NO2+
SMILES:   OC(C([NH3+])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/p+1/t12-,13+,14+/m1/s1

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Potential Energy
Epot(MMFF94)=21.6887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.399 g/mol  logS: -3.41489  SlogP: 1.3352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611762  Sterimol/B1: 3.15801  Sterimol/B2: 3.32032  Sterimol/B3: 3.70181
  Sterimol/B4: 4.64984  Sterimol/L: 16.5762 
 
 Surface and Volume Properties
  Accessible surface: 515.993  Positive charged surface: 428.876  Negative charged surface: 87.1165  Volume: 271.75
  Hydrophobic surface: 385.732  Hydrophilic surface: 130.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03082505
PUBCHEM-ZINC03874631