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NCID-ZINC01609148

 MMsINC code: MMs02260434
Type: Ionized
Formula: C14H19O3-
SMILES:   OCC#CC#CCCCCCCCCC(=O)[O-]
InChI:   InChI=1/C14H20O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h15H,1-4,6,8,10,12-13H2,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=2.18622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.303 g/mol  logS: -4.35593  SlogP: 0.856216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013817  Sterimol/B1: 2.37236  Sterimol/B2: 2.39516  Sterimol/B3: 3.21541
  Sterimol/B4: 3.71385  Sterimol/L: 21.9834 
 
 Surface and Volume Properties
  Accessible surface: 569.767  Positive charged surface: 353.628  Negative charged surface: 158.759  Volume: 256
  Hydrophobic surface: 363.331  Hydrophilic surface: 206.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02260433
NCID-ZINC01609148