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OAKWOOD-ZINC02574330

 MMsINC code: MMs02546599
Type: Ionized
Formula: C10H16NO+
SMILES:   O(CC)c1cc(ccc1)CC[NH3+]
InChI:   InChI=1/C10H15NO/c1-2-12-10-5-3-4-9(8-10)6-7-11/h3-5,8H,2,6-7,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.46447  SlogP: 0.86967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434736  Sterimol/B1: 2.23844  Sterimol/B2: 2.68312  Sterimol/B3: 2.89409
  Sterimol/B4: 6.32245  Sterimol/L: 13.5697 
 
 Surface and Volume Properties
  Accessible surface: 410.6  Positive charged surface: 317.134  Negative charged surface: 93.4654  Volume: 185.125
  Hydrophobic surface: 302.681  Hydrophilic surface: 107.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02546598
OAKWOOD-ZINC02574330