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PUBCHEM-ZINC06487630

 MMsINC code: MMs03762476
Type: Ionized
Formula: C11H18NO+
SMILES:   Oc1cc(ccc1)C(C([NH2+]C)C)C
InChI:   InChI=1/C11H17NO/c1-8(9(2)12-3)10-5-4-6-11(13)7-10/h4-9,12-13H,1-3H3/p+1/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.271 g/mol  logS: -1.32949  SlogP: 1.0774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169668  Sterimol/B1: 2.0082  Sterimol/B2: 2.76239  Sterimol/B3: 4.74902
  Sterimol/B4: 5.8155  Sterimol/L: 12.6975 
 
 Surface and Volume Properties
  Accessible surface: 408.681  Positive charged surface: 301.939  Negative charged surface: 106.743  Volume: 204.125
  Hydrophobic surface: 281.487  Hydrophilic surface: 127.194
 
 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:


MMs03762475
PUBCHEM-ZINC06487630