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ACROSORGANICS-ZINC03880808

 MMsINC code: MMs00016288
Type: Neutral
Formula: C5H11NO
SMILES:   OC1CCCNC1
InChI:   InChI=1/C5H11NO/c7-5-2-1-3-6-4-5/h5-7H,1-4H2/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: 0.29268  SlogP: -0.2693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26431  Sterimol/B1: 2.59156  Sterimol/B2: 2.97736  Sterimol/B3: 3.09658
  Sterimol/B4: 4.31779  Sterimol/L: 8.44951 
 
 Surface and Volume Properties
  Accessible surface: 272.034  Positive charged surface: 227.271  Negative charged surface: 44.7623  Volume: 109.875
  Hydrophobic surface: 194.603  Hydrophilic surface: 77.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00016289
ACROSORGANICS-ZINC03880808