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APOLLO-ZINC02382423

 MMsINC code: MMs00051828
Type: Ionized
Formula: C11H16NO+
SMILES:   O(C)c1ccc(cc1)C1[NH2+]CCC1
InChI:   InChI=1/C11H15NO/c1-13-10-6-4-9(5-7-10)11-3-2-8-12-11/h4-7,11-12H,2-3,8H2,1H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.255 g/mol  logS: -1.70375  SlogP: 1.189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858383  Sterimol/B1: 2.73689  Sterimol/B2: 3.15233  Sterimol/B3: 3.57344
  Sterimol/B4: 4.94326  Sterimol/L: 13.101 
 
 Surface and Volume Properties
  Accessible surface: 398.709  Positive charged surface: 318.033  Negative charged surface: 80.6759  Volume: 193.625
  Hydrophobic surface: 343.364  Hydrophilic surface: 55.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00051827
APOLLO-ZINC02382423