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ACROSORGANICS-ZINC02140994

 MMsINC code: MMs00012900
Type: Ionized
Formula: C4H10NO+
SMILES:   OC1CC[NH2+]C1
InChI:   InChI=1/C4H9NO/c6-4-1-2-5-3-4/h4-6H,1-3H2/p+1/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.13 g/mol  logS: 0.51884  SlogP: -1.6856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.441391  Sterimol/B1: 2.2696  Sterimol/B2: 2.5645  Sterimol/B3: 3.43165
  Sterimol/B4: 4.64977  Sterimol/L: 7.20373 
 
 Surface and Volume Properties
  Accessible surface: 254.557  Positive charged surface: 228.749  Negative charged surface: 25.8074  Volume: 95.375
  Hydrophobic surface: 141.785  Hydrophilic surface: 112.772
 
 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:


MMs00012899
ACROSORGANICS-ZINC02140994