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PUBCHEM-ZINC02017093

 MMsINC code: MMs02852918
Type: Neutral
Formula: C24H28FNO2
SMILES:   Fc1ccc(cc1)C(=O)CCCN1C2CC(O)(CC1CCC2)c1ccccc1
InChI:   InChI=1/C24H28FNO2/c25-20-13-11-18(12-14-20)23(27)10-5-15-26-21-8-4-9-22(26)17-24(28,16-21)19-6-2-1-3-7-19/h1-3,6-7,11-14,21-22,28H,4-5,8-10,15-17H2/t21-,22+,24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.491 g/mol  logS: -4.83824  SlogP: 5.0048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575377  Sterimol/B1: 2.54255  Sterimol/B2: 3.41309  Sterimol/B3: 4.40614
  Sterimol/B4: 8.43202  Sterimol/L: 20.162 
 
 Surface and Volume Properties
  Accessible surface: 649.246  Positive charged surface: 405.462  Negative charged surface: 243.785  Volume: 378.625
  Hydrophobic surface: 595.385  Hydrophilic surface: 53.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02852919
PUBCHEM-ZINC02017093