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IBS-ZINC04310768

 MMsINC code: MMs01883848
Type: Neutral
Formula: C17H33NO3
SMILES:   O(C(=O)CCCCCCCCC(O)CN1CCCCC1)C
InChI:   InChI=1/C17H33NO3/c1-21-17(20)12-8-5-3-2-4-7-11-16(19)15-18-13-9-6-10-14-18/h16,19H,2-15H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=26.2425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.455 g/mol  logS: -2.99632  SlogP: 3.127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0194782  Sterimol/B1: 2.95175  Sterimol/B2: 3.57809  Sterimol/B3: 3.68668
  Sterimol/B4: 4.10864  Sterimol/L: 23.4831 
 
 Surface and Volume Properties
  Accessible surface: 658.453  Positive charged surface: 552.82  Negative charged surface: 105.633  Volume: 328.375
  Hydrophobic surface: 576.215  Hydrophilic surface: 82.238
 
 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


MMs01883849
IBS-ZINC04310768