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ACDBLOCKS-ZINC02577402

 MMsINC code: MMs00000823
Type: Neutral
Formula: C11H14FN
SMILES:   Fc1cc(ccc1)C1NCCCC1
InChI:   InChI=1/C11H14FN/c12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h3-5,8,11,13H,1-2,6-7H2/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.238 g/mol  logS: -2.17451  SlogP: 2.7358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141528  Sterimol/B1: 2.57368  Sterimol/B2: 2.86581  Sterimol/B3: 3.64173
  Sterimol/B4: 4.81784  Sterimol/L: 12.0445 
 
 Surface and Volume Properties
  Accessible surface: 381.338  Positive charged surface: 257.309  Negative charged surface: 124.029  Volume: 183.875
  Hydrophobic surface: 361.721  Hydrophilic surface: 19.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00000824
ACDBLOCKS-ZINC02577402