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CHEMBRIDGE-ZINC02875579

 MMsINC code: MMs00731719
Type: Ionized
Formula: C13H22NO2+
SMILES:   O(Cc1ccccc1)CC[NH2+]CCOCC
InChI:   InChI=1/C13H21NO2/c1-2-15-10-8-14-9-11-16-12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.324 g/mol  logS: -1.71348  SlogP: 1.0695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166766  Sterimol/B1: 2.44083  Sterimol/B2: 2.8126  Sterimol/B3: 5.06291
  Sterimol/B4: 6.89969  Sterimol/L: 12.8997 
 
 Surface and Volume Properties
  Accessible surface: 529.225  Positive charged surface: 415.86  Negative charged surface: 113.365  Volume: 248.625
  Hydrophobic surface: 474.912  Hydrophilic surface: 54.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00731718
CHEMBRIDGE-ZINC02875579