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PUBCHEM-ZINC03704292

 MMsINC code: MMs03050458
Type: Ionized
Formula: C11H16NO+
SMILES:   Oc1cc(ccc1)C1[NH2+]CC(C1)C
InChI:   InChI=1/C11H15NO/c1-8-5-11(12-7-8)9-3-2-4-10(13)6-9/h2-4,6,8,11-13H,5,7H2,1H3/p+1/t8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.255 g/mol  logS: -1.49319  SlogP: 1.132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118343  Sterimol/B1: 2.70137  Sterimol/B2: 3.62665  Sterimol/B3: 4.05531
  Sterimol/B4: 4.12654  Sterimol/L: 12.8545 
 
 Surface and Volume Properties
  Accessible surface: 400.218  Positive charged surface: 289.552  Negative charged surface: 110.666  Volume: 191.75
  Hydrophobic surface: 289.669  Hydrophilic surface: 110.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03050457
PUBCHEM-ZINC03704292