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AURORAFEINCHEMIE-ZINC05532604

 MMsINC code: MMs00476114
Type: Neutral
Formula: C19H27NO3
SMILES:   OC(=O)C1CCCCC1C(=O)N(Cc1ccccc1)CCCC
InChI:   InChI=1/C19H27NO3/c1-2-3-13-20(14-15-9-5-4-6-10-15)18(21)16-11-7-8-12-17(16)19(22)23/h4-6,9-10,16-17H,2-3,7-8,11-14H2,1H3,(H,22,23)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.429 g/mol  logS: -3.56084  SlogP: 3.9727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147075  Sterimol/B1: 2.23311  Sterimol/B2: 3.24501  Sterimol/B3: 3.73197
  Sterimol/B4: 11.0357  Sterimol/L: 13.3878 
 
 Surface and Volume Properties
  Accessible surface: 561.599  Positive charged surface: 394.944  Negative charged surface: 166.655  Volume: 325.75
  Hydrophobic surface: 451.023  Hydrophilic surface: 110.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00476115
AURORAFEINCHEMIE-ZINC05532604