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ACROSORGANICS-ZINC04262062

 MMsINC code: MMs00017186
Type: Neutral
Formula: C7H15NO
SMILES:   OC1CCCCC1CN
InChI:   InChI=1/C7H15NO/c8-5-6-3-1-2-4-7(6)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)=10.6091 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: 0.155959  Sterimol/B1: 2.4652  Sterimol/B2: 2.65371  Sterimol/B3: 3.0823
  Sterimol/B4: 6.09353  Sterimol/L: 9.8966 
 
 Surface and Volume Properties
  Accessible surface: 317.896  Positive charged surface: 260.87  Negative charged surface: 57.0268  Volume: 141.625
  Hydrophobic surface: 216.302  Hydrophilic surface: 101.594
 
 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


MMs00017187
ACROSORGANICS-ZINC04262062