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PUBCHEM-ZINC05820487

 MMsINC code: MMs03399468
Type: Ionized
Formula: C17H31O2-
SMILES:   O=C([O-])CCCCCCCC1CC1CCCCCC
InChI:   InChI=1/C17H32O2/c1-2-3-4-8-11-15-14-16(15)12-9-6-5-7-10-13-17(18)19/h15-16H,2-14H2,1H3,(H,18,19)/p-1/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=12.8799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.433 g/mol  logS: -7.167  SlogP: 4.0735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193472  Sterimol/B1: 2.61368  Sterimol/B2: 3.23957  Sterimol/B3: 3.27999
  Sterimol/B4: 3.36685  Sterimol/L: 24.2087 
 
 Surface and Volume Properties
  Accessible surface: 635.417  Positive charged surface: 485.66  Negative charged surface: 149.757  Volume: 313.875
  Hydrophobic surface: 502.059  Hydrophilic surface: 133.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03399467
PUBCHEM-ZINC05820487