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ACROSORGANICS-ZINC03861324

 MMsINC code: MMs00015846
Type: Tautomer
Formula: C10H19N
SMILES:   NCC1C2CC(CC1)C2(C)C
InChI:   InChI=1/C10H19N/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9H,3-6,11H2,1-2H3/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -2.89989  SlogP: 2.0174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31869  Sterimol/B1: 2.0811  Sterimol/B2: 3.7171  Sterimol/B3: 4.18791
  Sterimol/B4: 5.4857  Sterimol/L: 10.7069 
 
 Surface and Volume Properties
  Accessible surface: 357.085  Positive charged surface: 227.411  Negative charged surface: 61.3189  Volume: 176.75
  Hydrophobic surface: 264.668  Hydrophilic surface: 92.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00015845
ACROSORGANICS-ZINC03861324