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ACROSORGANICS-ZINC01688359

MMsINC code: MMs00010980

Type: Neutral
Formula: C3H9NO
SMILES:   OCCCN
InChI:   InChI=1/C3H9NO/c4-2-1-3-5/h5H,1-4H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-1.65459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 75.111 g/mol  logS: 0.71887  SlogP: -0.6725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105292  Sterimol/B1: 2.28144  Sterimol/B2: 2.48593  Sterimol/B3: 2.70476
  Sterimol/B4: 3.23822  Sterimol/L: 9.12473 
 
 Surface and Volume Properties
  Accessible surface: 250.909  Positive charged surface: 209.955  Negative charged surface: 40.9532  Volume: 84.875
  Hydrophobic surface: 130.318  Hydrophilic surface: 120.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00010981
ACROSORGANICS-ZINC01688359