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PUBCHEM-ZINC00402323

 MMsINC code: MMs02676184
Type: Neutral
Formula: C7H13NO
SMILES:   O=C1NC(CC1(C)C)C
InChI:   InChI=1/C7H13NO/c1-5-4-7(2,3)6(9)8-5/h5H,4H2,1-3H3,(H,8,9)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.72639  SlogP: 0.921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.352294  Sterimol/B1: 3.0702  Sterimol/B2: 3.48235  Sterimol/B3: 3.5469
  Sterimol/B4: 3.92204  Sterimol/L: 9.11408 
 
 Surface and Volume Properties
  Accessible surface: 306.534  Positive charged surface: 209.507  Negative charged surface: 97.0272  Volume: 138
  Hydrophobic surface: 181.586  Hydrophilic surface: 124.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.