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NCID-ZINC01696841

 MMsINC code: MMs02327539
Type: Neutral
Formula: C10H14O4
SMILES:   O(C(=O)CC)CC#CCOC(=O)CC
InChI:   InChI=1/C10H14O4/c1-3-9(11)13-7-5-6-8-14-10(12)4-2/h3-4,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.64832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -1.75338  SlogP: 0.896208  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0145087  Sterimol/B1: 2.37498  Sterimol/B2: 2.37589  Sterimol/B3: 3.20387
  Sterimol/B4: 3.21003  Sterimol/L: 17.8417 
 
 Surface and Volume Properties
  Accessible surface: 472.155  Positive charged surface: 307.943  Negative charged surface: 164.212  Volume: 201.375
  Hydrophobic surface: 283.583  Hydrophilic surface: 188.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.