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NCID-ZINC01759053

 MMsINC code: MMs02366307
Type: Ionized
Formula: C4H12NO+
SMILES:   OC(C([NH3+])C)C
InChI:   InChI=1/C4H11NO/c1-3(5)4(2)6/h3-4,6H,5H2,1-2H3/p+1/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.20328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.146 g/mol  logS: 0.29061  SlogP: -1.0024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321902  Sterimol/B1: 2.47332  Sterimol/B2: 2.91174  Sterimol/B3: 3.4546
  Sterimol/B4: 4.19772  Sterimol/L: 8.54416 
 
 Surface and Volume Properties
  Accessible surface: 269.833  Positive charged surface: 220.479  Negative charged surface: 49.3539  Volume: 104.5
  Hydrophobic surface: 137.081  Hydrophilic surface: 132.752
 
 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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MMs02366306
NCID-ZINC01759053