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PUBCHEM-ZINC02000495

 MMsINC code: MMs02842811
Type: Ionized
Formula: C10H24NO+
SMILES:   OC(CC(CC([NH2+]C)C)C)(C)C
InChI:   InChI=1/C10H23NO/c1-8(6-9(2)11-5)7-10(3,4)12/h8-9,11-12H,6-7H2,1-5H3/p+1/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=28.4005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.308 g/mol  logS: -1.23271  SlogP: 0.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107809  Sterimol/B1: 2.08314  Sterimol/B2: 3.22912  Sterimol/B3: 3.46704
  Sterimol/B4: 5.50974  Sterimol/L: 12.8748 
 
 Surface and Volume Properties
  Accessible surface: 421.287  Positive charged surface: 343.611  Negative charged surface: 77.6757  Volume: 211.625
  Hydrophobic surface: 281.921  Hydrophilic surface: 139.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02842810
PUBCHEM-ZINC02000495