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PUBCHEM-ZINC06437466

 MMsINC code: MMs03727957
Type: Ionized
Formula: C14H22NO+
SMILES:   OC1CCCCC1[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C14H21NO/c1-11(12-7-3-2-4-8-12)15-13-9-5-6-10-14(13)16/h2-4,7-8,11,13-16H,5-6,9-10H2,1H3/p+1/t11-,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.336 g/mol  logS: -2.18158  SlogP: 1.71  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279938  Sterimol/B1: 2.3171  Sterimol/B2: 3.29261  Sterimol/B3: 4.90788
  Sterimol/B4: 7.08818  Sterimol/L: 11.6155 
 
 Surface and Volume Properties
  Accessible surface: 459.994  Positive charged surface: 337.357  Negative charged surface: 122.637  Volume: 245.75
  Hydrophobic surface: 389.504  Hydrophilic surface: 70.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03727956
PUBCHEM-ZINC06437466