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ACROSORGANICS-ZINC02041075

MMsINC code: MMs00012725

Type: Ionized
Formula: C3H10NO+
SMILES:   O(CC[NH3+])C
InChI:   InChI=1/C3H9NO/c1-5-3-2-4/h2-4H2,1H3/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=8.43318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 76.119 g/mol  logS: 0.59985  SlogP: -1.1253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137788  Sterimol/B1: 2.38456  Sterimol/B2: 2.68253  Sterimol/B3: 2.85691
  Sterimol/B4: 3.50915  Sterimol/L: 8.10746 
 
 Surface and Volume Properties
  Accessible surface: 260.041  Positive charged surface: 255.108  Negative charged surface: 4.93242  Volume: 88.875
  Hydrophobic surface: 174.422  Hydrophilic surface: 85.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00012724
ACROSORGANICS-ZINC02041075