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PUBCHEM-ZINC06036511

 MMsINC code: MMs03506364
Type: Neutral
Formula: C12H18FNO
SMILES:   FCC(NC(C(O)c1ccccc1)C)C
InChI:   InChI=1/C12H18FNO/c1-9(8-13)14-10(2)12(15)11-6-4-3-5-7-11/h3-7,9-10,12,14-15H,8H2,1-2H3/t9-,10+,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.28 g/mol  logS: -1.90095  SlogP: 2.1516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0874799  Sterimol/B1: 2.8983  Sterimol/B2: 3.32491  Sterimol/B3: 3.84364
  Sterimol/B4: 4.56617  Sterimol/L: 13.2742 
 
 Surface and Volume Properties
  Accessible surface: 428.97  Positive charged surface: 269.734  Negative charged surface: 159.236  Volume: 220.375
  Hydrophobic surface: 325.033  Hydrophilic surface: 103.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03506365
PUBCHEM-ZINC06036511