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ACROSORGANICS-ZINC06037568

 MMsINC code: MMs00018813
Type: Neutral
Formula: C7H15N
SMILES:   NC1CC(CCC1)C
InChI:   InChI=1/C7H15N/c1-6-3-2-4-7(8)5-6/h6-7H,2-5,8H2,1H3/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=2.48312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.204 g/mol  logS: -1.26826  SlogP: 1.5238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188784  Sterimol/B1: 2.7867  Sterimol/B2: 2.84632  Sterimol/B3: 3.04887
  Sterimol/B4: 4.94747  Sterimol/L: 9.37979 
 
 Surface and Volume Properties
  Accessible surface: 307.261  Positive charged surface: 247.613  Negative charged surface: 59.6483  Volume: 136.5
  Hydrophobic surface: 227.662  Hydrophilic surface: 79.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00018814
ACROSORGANICS-ZINC06037568