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IFLAB-ZINC04941186

 MMsINC code: MMs02068425
Type: Neutral
Formula: C18H25NO3
SMILES:   O1C(COC12CCCCC2)CNC(=O)CCc1ccccc1
InChI:   InChI=1/C18H25NO3/c20-17(10-9-15-7-3-1-4-8-15)19-13-16-14-21-18(22-16)11-5-2-6-12-18/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,19,20)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.402 g/mol  logS: -3.43562  SlogP: 2.81117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673713  Sterimol/B1: 3.43987  Sterimol/B2: 3.44101  Sterimol/B3: 4.09361
  Sterimol/B4: 6.24409  Sterimol/L: 16.6493 
 
 Surface and Volume Properties
  Accessible surface: 588.162  Positive charged surface: 420.087  Negative charged surface: 168.075  Volume: 307.875
  Hydrophobic surface: 533.767  Hydrophilic surface: 54.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.