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NCID-ZINC05664792

 MMsINC code: MMs02485374
Type: Ionized
Formula: C10H22NO+
SMILES:   OCC([NH+]1CCCCCC1C)C
InChI:   InChI=1/C10H21NO/c1-9-6-4-3-5-7-11(9)10(2)8-12/h9-10,12H,3-8H2,1-2H3/p+1/t9-,10-/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=42.0395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.292 g/mol  logS: -0.87184  SlogP: 0.2146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242827  Sterimol/B1: 2.25237  Sterimol/B2: 3.26659  Sterimol/B3: 3.55726
  Sterimol/B4: 6.73313  Sterimol/L: 10.2735 
 
 Surface and Volume Properties
  Accessible surface: 387.83  Positive charged surface: 325.229  Negative charged surface: 62.6007  Volume: 199.875
  Hydrophobic surface: 312.572  Hydrophilic surface: 75.258
 
 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:


MMs02485373
NCID-ZINC05664792