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IBS-ZINC04301302

 MMsINC code: MMs01883293
Type: Neutral
Formula: C18H24FNO3
SMILES:   Fc1ccc(cc1)C1N(CCC2(O)C1CCCC2)C(OCC)=O
InChI:   InChI=1/C18H24FNO3/c1-2-23-17(21)20-12-11-18(22)10-4-3-5-15(18)16(20)13-6-8-14(19)9-7-13/h6-9,15-16,22H,2-5,10-12H2,1H3/t15-,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.392 g/mol  logS: -3.6178  SlogP: 3.7458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188717  Sterimol/B1: 3.884  Sterimol/B2: 4.01737  Sterimol/B3: 4.24176
  Sterimol/B4: 6.93925  Sterimol/L: 14.1271 
 
 Surface and Volume Properties
  Accessible surface: 536.159  Positive charged surface: 376.964  Negative charged surface: 159.195  Volume: 303.625
  Hydrophobic surface: 465.053  Hydrophilic surface: 71.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.