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ENAMINE-ZINC03438421

 MMsINC code: MMs01442375
Type: Neutral
Formula: C20H23NO3
SMILES:   O(C(=O)c1c2c(ccc1)cccc2)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C20H23NO3/c1-14-7-2-5-12-18(14)21-19(22)13-24-20(23)17-11-6-9-15-8-3-4-10-16(15)17/h3-4,6,8-11,14,18H,2,5,7,12-13H2,1H3,(H,21,22)/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.408 g/mol  logS: -5.48997  SlogP: 3.6915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335858  Sterimol/B1: 2.36575  Sterimol/B2: 2.6464  Sterimol/B3: 5.01926
  Sterimol/B4: 6.85531  Sterimol/L: 18.8797 
 
 Surface and Volume Properties
  Accessible surface: 600.882  Positive charged surface: 388.392  Negative charged surface: 203.59  Volume: 325.625
  Hydrophobic surface: 511.02  Hydrophilic surface: 89.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.