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PUBCHEM-ZINC06522824

 MMsINC code: MMs03781082
Type: Ionized
Formula: C11H16NO+
SMILES:   O=C(C([NH3+])C)c1cc(C)c(cc1)C
InChI:   InChI=1/C11H15NO/c1-7-4-5-10(6-8(7)2)11(13)9(3)12/h4-6,9H,12H2,1-3H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.255 g/mol  logS: -2.63181  SlogP: 1.11654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641081  Sterimol/B1: 2.82673  Sterimol/B2: 2.94789  Sterimol/B3: 3.47153
  Sterimol/B4: 5.38181  Sterimol/L: 12.1708 
 
 Surface and Volume Properties
  Accessible surface: 407.302  Positive charged surface: 272.946  Negative charged surface: 134.356  Volume: 196.875
  Hydrophobic surface: 293.831  Hydrophilic surface: 113.471
 
 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:


MMs03781081
PUBCHEM-ZINC06522824