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ACROSORGANICS-ZINC02516850

 MMsINC code: MMs00013870
Type: Neutral
Formula: C7H15NO
SMILES:   OCC1CCCCC1N
InChI:   InChI=1/C7H15NO/c8-7-4-2-1-3-6(7)5-9/h6-7,9H,1-5,8H2/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.42506  SlogP: 0.4962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243114  Sterimol/B1: 2.24206  Sterimol/B2: 2.90537  Sterimol/B3: 3.35157
  Sterimol/B4: 5.30737  Sterimol/L: 9.86502 
 
 Surface and Volume Properties
  Accessible surface: 315.706  Positive charged surface: 262.702  Negative charged surface: 53.004  Volume: 142
  Hydrophobic surface: 223.098  Hydrophilic surface: 92.608
 
 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


MMs00013871
ACROSORGANICS-ZINC02516850