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PUBCHEM-ZINC02388227

MMsINC code: MMs02886768

Type: Neutral
Formula: C3H9NO
SMILES:   O(N)CCC
InChI:   InChI=1/C3H9NO/c1-2-3-5-4/h2-4H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=12.2905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 75.111 g/mol  logS: -0.34808  SlogP: 0.2867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903145  Sterimol/B1: 2.26915  Sterimol/B2: 2.57593  Sterimol/B3: 2.59291
  Sterimol/B4: 3.16529  Sterimol/L: 9.38872 
 
 Surface and Volume Properties
  Accessible surface: 256.544  Positive charged surface: 193.224  Negative charged surface: 63.3195  Volume: 87
  Hydrophobic surface: 156.662  Hydrophilic surface: 99.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.