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CHEMDIV-ZINC00142800

 MMsINC code: MMs00834602
Type: Neutral
Formula: C16H25NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C16H25NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h6,13-14H,1-5,7-11H2,(H,17,18)(H,19,20)/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=26.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.82208  SlogP: 2.8841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876718  Sterimol/B1: 3.0765  Sterimol/B2: 4.05636  Sterimol/B3: 4.54721
  Sterimol/B4: 5.16674  Sterimol/L: 14.9722 
 
 Surface and Volume Properties
  Accessible surface: 534.012  Positive charged surface: 403.111  Negative charged surface: 130.901  Volume: 283.875
  Hydrophobic surface: 417.888  Hydrophilic surface: 116.124
 
 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


MMs00834603
CHEMDIV-ZINC00142800