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NCID-ZINC01651818

 MMsINC code: MMs02291094
Type: Neutral
Formula: C5H11NO2
SMILES:   O1CCN(CC1)CO
InChI:   InChI=1/C5H11NO2/c7-5-6-1-3-8-4-2-6/h7H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: 0.71713  SlogP: -0.7316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162097  Sterimol/B1: 2.40612  Sterimol/B2: 2.67517  Sterimol/B3: 2.98575
  Sterimol/B4: 4.98526  Sterimol/L: 8.9901 
 
 Surface and Volume Properties
  Accessible surface: 291.944  Positive charged surface: 256.27  Negative charged surface: 35.6741  Volume: 117.5
  Hydrophobic surface: 213.199  Hydrophilic surface: 78.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.