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NCID-ZINC05018203

 MMsINC code: MMs02428729
Type: Neutral
Formula: C5H11NO
SMILES:   OC1CCCC1N
InChI:   InChI=1/C5H11NO/c6-4-2-1-3-5(4)7/h4-5,7H,1-3,6H2/t4-,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: 0.16649  SlogP: -0.1415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298236  Sterimol/B1: 2.88754  Sterimol/B2: 3.04616  Sterimol/B3: 3.2498
  Sterimol/B4: 4.18562  Sterimol/L: 7.71136 
 
 Surface and Volume Properties
  Accessible surface: 277.932  Positive charged surface: 226.803  Negative charged surface: 51.1292  Volume: 107.25
  Hydrophobic surface: 177.761  Hydrophilic surface: 100.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02428730
NCID-ZINC05018203