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PUBCHEM-ZINC06593201

 MMsINC code: MMs03811757
Type: Neutral
Formula: C16H27NO4
SMILES:   O1CCCC1CN(C(=O)C1CCCCC1C(O)=O)CCC
InChI:   InChI=1/C16H27NO4/c1-2-9-17(11-12-6-5-10-21-12)15(18)13-7-3-4-8-14(13)16(19)20/h12-14H,2-11H2,1H3,(H,19,20)/t12-,13+,14+/m1/s1

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Potential Energy
Epot(MMFF94)=40.4613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.395 g/mol  logS: -1.97274  SlogP: 2.295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107732  Sterimol/B1: 2.33886  Sterimol/B2: 3.19017  Sterimol/B3: 3.50106
  Sterimol/B4: 9.38347  Sterimol/L: 12.9742 
 
 Surface and Volume Properties
  Accessible surface: 543.75  Positive charged surface: 422.069  Negative charged surface: 121.681  Volume: 299.125
  Hydrophobic surface: 425.634  Hydrophilic surface: 118.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03811758
PUBCHEM-ZINC06593201