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ACROSORGANICS-ZINC01688359

MMsINC code: MMs00010981

Type: Ionized
Formula: C3H10NO+
SMILES:   OCCC[NH3+]
InChI:   InChI=1/C3H9NO/c4-2-1-3-5/h5H,1-4H2/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=1.17173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 76.119 g/mol  logS: 0.74326  SlogP: -1.3893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130647  Sterimol/B1: 2.28452  Sterimol/B2: 2.4566  Sterimol/B3: 2.6964
  Sterimol/B4: 3.16992  Sterimol/L: 8.74919 
 
 Surface and Volume Properties
  Accessible surface: 256.284  Positive charged surface: 226.78  Negative charged surface: 29.5036  Volume: 87.75
  Hydrophobic surface: 121.221  Hydrophilic surface: 135.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00010980
ACROSORGANICS-ZINC01688359