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CHEMDIV-ZINC03913215

 MMsINC code: MMs00921356
Type: Neutral
Formula: C16H16FNO2
SMILES:   Fc1ccc(cc1)CN1C(=O)C2C(C3CC2CC3)C1=O
InChI:   InChI=1/C16H16FNO2/c17-12-5-1-9(2-6-12)8-18-15(19)13-10-3-4-11(7-10)14(13)16(18)20/h1-2,5-6,10-11,13-14H,3-4,7-8H2/t10-,11+,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.307 g/mol  logS: -3.76511  SlogP: 2.6232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199965  Sterimol/B1: 2.78974  Sterimol/B2: 3.98358  Sterimol/B3: 4.06188
  Sterimol/B4: 5.20257  Sterimol/L: 12.7525 
 
 Surface and Volume Properties
  Accessible surface: 463.944  Positive charged surface: 279.097  Negative charged surface: 184.847  Volume: 253.25
  Hydrophobic surface: 390.668  Hydrophilic surface: 73.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.