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NCID-ZINC01759051

 MMsINC code: MMs02366305
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.20299 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: 0.321971  Sterimol/B1: 2.4733  Sterimol/B2: 2.91101  Sterimol/B3: 3.45513
  Sterimol/B4: 4.19754  Sterimol/L: 8.5428 
 
 Surface and Volume Properties
  Accessible surface: 270.687  Positive charged surface: 220.816  Negative charged surface: 49.8708  Volume: 104.5
  Hydrophobic surface: 137.751  Hydrophilic surface: 132.936
 
 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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MMs02366304
NCID-ZINC01759051