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CHEMBLOCK-ZINC04342597

 MMsINC code: MMs00547498
Type: Neutral
Formula: C12H14FNO2
SMILES:   Fc1ccccc1C1CCNC1C(OC)=O
InChI:   InChI=1/C12H14FNO2/c1-16-12(15)11-9(6-7-14-11)8-4-2-3-5-10(8)13/h2-5,9,11,14H,6-7H2,1H3/t9-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.247 g/mol  logS: -2.11517  SlogP: 1.4442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162294  Sterimol/B1: 2.55961  Sterimol/B2: 2.82469  Sterimol/B3: 3.94998
  Sterimol/B4: 7.44672  Sterimol/L: 11.9349 
 
 Surface and Volume Properties
  Accessible surface: 424.016  Positive charged surface: 293.952  Negative charged surface: 130.065  Volume: 210.125
  Hydrophobic surface: 365.501  Hydrophilic surface: 58.515
 
 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: no related molecules available.