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ACROSORGANICS-ZINC01699948

MMsINC code: MMs00011336

Type: Neutral
Formula: C4H9NO
SMILES:   O1CCNCC1
InChI:   InChI=1/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.6745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.122 g/mol  logS: 0.35104  SlogP: -0.3938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228271  Sterimol/B1: 2.5354  Sterimol/B2: 2.6512  Sterimol/B3: 2.85498
  Sterimol/B4: 3.81118  Sterimol/L: 7.15646 
 
 Surface and Volume Properties
  Accessible surface: 248.726  Positive charged surface: 226.507  Negative charged surface: 22.2188  Volume: 94.375
  Hydrophobic surface: 202.836  Hydrophilic surface: 45.89
 
 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


MMs00011337
ACROSORGANICS-ZINC01699948