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PUBCHEM-ZINC01852681

 MMsINC code: MMs02826570
Type: Neutral
Formula: C16H27NO3
SMILES:   O(C(=O)C(O)(CCCCC)CC#C)C1(CCNCC1)C
InChI:   InChI=1/C16H27NO3/c1-4-6-7-9-16(19,8-5-2)14(18)20-15(3)10-12-17-13-11-15/h2,17,19H,4,6-13H2,1,3H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=58.4544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.396 g/mol  logS: -3.31791  SlogP: 2.00641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744549  Sterimol/B1: 3.60986  Sterimol/B2: 3.86068  Sterimol/B3: 4.27294
  Sterimol/B4: 5.32055  Sterimol/L: 16.0736 
 
 Surface and Volume Properties
  Accessible surface: 532.483  Positive charged surface: 393.8  Negative charged surface: 138.683  Volume: 298.125
  Hydrophobic surface: 410.271  Hydrophilic surface: 122.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02826571
PUBCHEM-ZINC01852681