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ACROSORGANICS-ZINC02041075

MMsINC code: MMs00012724

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

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=14.1165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 75.111 g/mol  logS: 0.57546  SlogP: -0.4085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128476  Sterimol/B1: 2.56133  Sterimol/B2: 2.61149  Sterimol/B3: 2.95986
  Sterimol/B4: 3.31179  Sterimol/L: 8.47595 
 
 Surface and Volume Properties
  Accessible surface: 255.228  Positive charged surface: 233.874  Negative charged surface: 21.3541  Volume: 86.625
  Hydrophobic surface: 181.116  Hydrophilic surface: 74.112
 
 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


MMs00012725
ACROSORGANICS-ZINC02041075