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CHEMBRIDGE-ZINC03843339

 MMsINC code: MMs00754819
Type: Neutral
Formula: C17H23NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NCC(C)c1ccccc1
InChI:   InChI=1/C17H23NO3/c1-12(13-7-3-2-4-8-13)11-18-16(19)14-9-5-6-10-15(14)17(20)21/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3,(H,18,19)(H,20,21)/t12-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -2.88587  SlogP: 2.7973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638517  Sterimol/B1: 2.28427  Sterimol/B2: 3.82085  Sterimol/B3: 3.82687
  Sterimol/B4: 7.63113  Sterimol/L: 16.3925 
 
 Surface and Volume Properties
  Accessible surface: 543.752  Positive charged surface: 361.042  Negative charged surface: 182.71  Volume: 291.125
  Hydrophobic surface: 418.429  Hydrophilic surface: 125.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00754820
CHEMBRIDGE-ZINC03843339