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NCID-ZINC04772342

 MMsINC code: MMs02403086
Type: Ionized
Formula: C16H27O4-
SMILES:   O=C(CC(=O)C)CCCCCCCCCCCC(=O)[O-]
InChI:   InChI=1/C16H28O4/c1-14(17)13-15(18)11-9-7-5-3-2-4-6-8-10-12-16(19)20/h2-13H2,1H3,(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=3.73907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.388 g/mol  logS: -4.17273  SlogP: 2.5756  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0156325  Sterimol/B1: 2.46321  Sterimol/B2: 2.47655  Sterimol/B3: 3.75384
  Sterimol/B4: 4.16821  Sterimol/L: 23.5351 
 
 Surface and Volume Properties
  Accessible surface: 626.162  Positive charged surface: 430.574  Negative charged surface: 195.587  Volume: 305.375
  Hydrophobic surface: 454.331  Hydrophilic surface: 171.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02403081
NCID-ZINC04772342