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ACROSORGANICS-ZINC05190925

 MMsINC code: MMs00018712
Type: Ionized
Formula: C10H22NO+
SMILES:   OC1CC(CC(C1)(C)C)(C[NH3+])C
InChI:   InChI=1/C10H21NO/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8,12H,4-7,11H2,1-3H3/p+1/t8-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=40.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.292 g/mol  logS: -1.31943  SlogP: 0.8056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30006  Sterimol/B1: 2.42973  Sterimol/B2: 2.65589  Sterimol/B3: 4.91069
  Sterimol/B4: 5.83688  Sterimol/L: 10.7478 
 
 Surface and Volume Properties
  Accessible surface: 379.797  Positive charged surface: 308.312  Negative charged surface: 71.4847  Volume: 199.125
  Hydrophobic surface: 223.852  Hydrophilic surface: 155.945
 
 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:


MMs00018711
ACROSORGANICS-ZINC05190925