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ACROSORGANICS-ZINC06020613

 MMsINC code: MMs00018802
Type: Ionized
Formula: C4H12NO+
SMILES:   OC(CC[NH3+])C
InChI:   InChI=1/C4H11NO/c1-4(6)2-3-5/h4,6H,2-3,5H2,1H3/p+1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.156597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.146 g/mol  logS: 0.41605  SlogP: -1.0008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11435  Sterimol/B1: 2.39665  Sterimol/B2: 2.5484  Sterimol/B3: 2.81808
  Sterimol/B4: 3.83789  Sterimol/L: 9.50675 
 
 Surface and Volume Properties
  Accessible surface: 282.158  Positive charged surface: 242.755  Negative charged surface: 39.4027  Volume: 105.625
  Hydrophobic surface: 141.749  Hydrophilic surface: 140.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00018801
ACROSORGANICS-ZINC06020613