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PUBCHEM-ZINC02545934

 MMsINC code: MMs02898620
Type: Neutral
Formula: C16H29NO5
SMILES:   O(C(C)(C)C)C(=O)NC(CC1CCCCC1)C(O)CC(O)=O
InChI:   InChI=1/C16H29NO5/c1-16(2,3)22-15(21)17-12(13(18)10-14(19)20)9-11-7-5-4-6-8-11/h11-13,18H,4-10H2,1-3H3,(H,17,21)(H,19,20)/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=37.3243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.41 g/mol  logS: -3.49982  SlogP: 2.6857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116572  Sterimol/B1: 2.59482  Sterimol/B2: 2.82433  Sterimol/B3: 4.73801
  Sterimol/B4: 9.11972  Sterimol/L: 13.652 
 
 Surface and Volume Properties
  Accessible surface: 576.442  Positive charged surface: 414.749  Negative charged surface: 161.693  Volume: 312.25
  Hydrophobic surface: 368.948  Hydrophilic surface: 207.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02898621
PUBCHEM-ZINC02545934