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ACROSORGANICS-ZINC01760798

 MMsINC code: MMs00011901
Type: Ionized
Formula: C4H12NO2+
SMILES:   O(CC[NH3+])CCO
InChI:   InChI=1/C4H11NO2/c5-1-3-7-4-2-6/h6H,1-5H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.145 g/mol  logS: 0.80239  SlogP: -1.7628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150015  Sterimol/B1: 2.5189  Sterimol/B2: 3.00487  Sterimol/B3: 3.18612
  Sterimol/B4: 3.22516  Sterimol/L: 9.50968 
 
 Surface and Volume Properties
  Accessible surface: 301.803  Positive charged surface: 275.295  Negative charged surface: 26.508  Volume: 112
  Hydrophobic surface: 177.236  Hydrophilic surface: 124.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00011900
ACROSORGANICS-ZINC01760798