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ACROSORGANICS-ZINC03861324

 MMsINC code: MMs00015845
Type: Neutral
Formula: C10H20N+
SMILES:   [NH3+]CC1C2CC(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/p+1/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.277 g/mol  logS: -2.8755  SlogP: 1.3006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298287  Sterimol/B1: 2.01946  Sterimol/B2: 3.50803  Sterimol/B3: 4.34522
  Sterimol/B4: 5.58449  Sterimol/L: 10.8698 
 
 Surface and Volume Properties
  Accessible surface: 367.703  Positive charged surface: 254.101  Negative charged surface: 44.27  Volume: 183.625
  Hydrophobic surface: 263.62  Hydrophilic surface: 104.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00015846
ACROSORGANICS-ZINC03861324