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PUBCHEM-ZINC01529387

MMsINC code: MMs02812879

Type: Ionized
Formula: C3H8NO+
SMILES:   O=CCC[NH3+]
InChI:   InChI=1/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-2.11307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 74.103 g/mol  logS: 0.82802  SlogP: -1.1827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128748  Sterimol/B1: 2.121  Sterimol/B2: 2.37599  Sterimol/B3: 2.37821
  Sterimol/B4: 3.60324  Sterimol/L: 8.17523 
 
 Surface and Volume Properties
  Accessible surface: 243.654  Positive charged surface: 204.191  Negative charged surface: 39.463  Volume: 82.375
  Hydrophobic surface: 101.239  Hydrophilic surface: 142.415
 
 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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MMs02812878
PUBCHEM-ZINC01529387