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NCID-ZINC01558727

 MMsINC code: MMs02221653
Type: Neutral
Formula: C6H13NO2
SMILES:   OC1CCCC(O)C1N
InChI:   InChI=1/C6H13NO2/c7-6-4(8)2-1-3-5(6)9/h4-6,8-9H,1-3,7H2/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: 0.36903  SlogP: -0.7806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328511  Sterimol/B1: 2.79842  Sterimol/B2: 3.32249  Sterimol/B3: 3.64813
  Sterimol/B4: 4.44379  Sterimol/L: 8.7997 
 
 Surface and Volume Properties
  Accessible surface: 305.424  Positive charged surface: 241.764  Negative charged surface: 63.6599  Volume: 130
  Hydrophobic surface: 165.557  Hydrophilic surface: 139.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02221654
NCID-ZINC01558727