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PUBCHEM-ZINC06442841

 MMsINC code: MMs03732848
Type: Neutral
Formula: C7H15NO
SMILES:   OC(C)C1CCNCC1
InChI:   InChI=1/C7H15NO/c1-6(9)7-2-4-8-5-3-7/h6-9H,2-5H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.11086  SlogP: 0.3668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159888  Sterimol/B1: 2.7328  Sterimol/B2: 3.0303  Sterimol/B3: 3.03143
  Sterimol/B4: 4.47356  Sterimol/L: 9.64463 
 
 Surface and Volume Properties
  Accessible surface: 320.095  Positive charged surface: 267.779  Negative charged surface: 52.3154  Volume: 142.5
  Hydrophobic surface: 229.131  Hydrophilic surface: 90.964
 
 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


MMs03732849
PUBCHEM-ZINC06442841