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NCID-ZINC01605852

 MMsINC code: MMs02257996
Type: Neutral
Formula: C10H10O4
SMILES:   O(C(=O)CCC(OCC#C)=O)CC#C
InChI:   InChI=1/C10H10O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h1-2H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.00909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.186 g/mol  logS: -2.00802  SlogP: 0.119416  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0162253  Sterimol/B1: 2.3749  Sterimol/B2: 2.37549  Sterimol/B3: 2.58
  Sterimol/B4: 4.11002  Sterimol/L: 17.6026 
 
 Surface and Volume Properties
  Accessible surface: 460.285  Positive charged surface: 218.236  Negative charged surface: 242.049  Volume: 191.25
  Hydrophobic surface: 316.471  Hydrophilic surface: 143.814
 
 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.