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ACROSORGANICS-ZINC02529787

 MMsINC code: MMs00013958
Type: Neutral
Formula: C13H18FNO
SMILES:   Fc1ccc(cc1)C1CCN(CC1CO)C
InChI:   InChI=1/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/t11-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.291 g/mol  logS: -1.71174  SlogP: 1.8533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150711  Sterimol/B1: 3.53147  Sterimol/B2: 3.54845  Sterimol/B3: 4.05766
  Sterimol/B4: 5.83003  Sterimol/L: 13.167 
 
 Surface and Volume Properties
  Accessible surface: 439.272  Positive charged surface: 320.738  Negative charged surface: 118.535  Volume: 222.25
  Hydrophobic surface: 386.598  Hydrophilic surface: 52.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00013959
ACROSORGANICS-ZINC02529787