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PUBCHEM-ZINC06066943

 MMsINC code: MMs03519845
Type: Neutral
Formula: C11H21N
SMILES:   NCC12CC(CC1)C(C)C2(C)C
InChI:   InChI=1/C11H21N/c1-8-9-4-5-11(6-9,7-12)10(8,2)3/h8-9H,4-7,12H2,1-3H3/t8-,9+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.296 g/mol  logS: -3.10166  SlogP: 2.4075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.50419  Sterimol/B1: 2.62314  Sterimol/B2: 4.06449  Sterimol/B3: 4.72433
  Sterimol/B4: 4.88622  Sterimol/L: 10.0326 
 
 Surface and Volume Properties
  Accessible surface: 360.789  Positive charged surface: 275.171  Negative charged surface: 85.6185  Volume: 194.5
  Hydrophobic surface: 258.461  Hydrophilic surface: 102.328
 
 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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Ions/Tautomers related molecules


MMs03519846
PUBCHEM-ZINC06066943