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NCID-ZINC01759082

 MMsINC code: MMs02366351
Type: Ionized
Formula: C7H18NO+
SMILES:   OC(C(C)C)C([NH3+])CC
InChI:   InChI=1/C7H17NO/c1-4-6(8)7(9)5(2)3/h5-7,9H,4,8H2,1-3H3/p+1/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -0.3147  SlogP: 0.0238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189658  Sterimol/B1: 2.93857  Sterimol/B2: 3.17684  Sterimol/B3: 3.81476
  Sterimol/B4: 4.1045  Sterimol/L: 10.994 
 
 Surface and Volume Properties
  Accessible surface: 347.325  Positive charged surface: 275.066  Negative charged surface: 72.2598  Volume: 159.5
  Hydrophobic surface: 210.877  Hydrophilic surface: 136.448
 
 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:


MMs02366350
NCID-ZINC01759082