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NCID-ZINC05783296

 MMsINC code: MMs02497498
Type: Neutral
Formula: C20H27NO3
SMILES:   O(Cc1ccccc1)C(=O)NC1C=CCC(CCCCC)C1C=O
InChI:   InChI=1/C20H27NO3/c1-2-3-5-11-17-12-8-13-19(18(17)14-22)21-20(23)24-15-16-9-6-4-7-10-16/h4,6-10,13-14,17-19H,2-3,5,11-12,15H2,1H3,(H,21,23)/t17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.44 g/mol  logS: -5.02476  SlogP: 4.5193  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0290853  Sterimol/B1: 2.93475  Sterimol/B2: 3.23133  Sterimol/B3: 3.86328
  Sterimol/B4: 6.36834  Sterimol/L: 21.6308 
 
 Surface and Volume Properties
  Accessible surface: 650.419  Positive charged surface: 432.719  Negative charged surface: 217.701  Volume: 342.5
  Hydrophobic surface: 497.31  Hydrophilic surface: 153.109
 
 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.