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PUBCHEM-ZINC06263479

 MMsINC code: MMs03645865
Type: Neutral
Formula: C16H27NO3
SMILES:   OC(=O)C1CCC(C(=O)NC2CCCCC2)(C)C1(C)C
InChI:   InChI=1/C16H27NO3/c1-15(2)12(13(18)19)9-10-16(15,3)14(20)17-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3,(H,17,20)(H,18,19)/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.396 g/mol  logS: -2.72941  SlogP: 2.9624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162643  Sterimol/B1: 2.16051  Sterimol/B2: 3.91741  Sterimol/B3: 5.39421
  Sterimol/B4: 5.9211  Sterimol/L: 13.2889 
 
 Surface and Volume Properties
  Accessible surface: 493.789  Positive charged surface: 354.023  Negative charged surface: 139.766  Volume: 286.75
  Hydrophobic surface: 359.144  Hydrophilic surface: 134.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03645866
PUBCHEM-ZINC06263479