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NCID-ZINC01598480

 MMsINC code: MMs02252012
Type: Neutral
Formula: C7H10O3
SMILES:   O(C(=O)C(O)C=C)CC=C
InChI:   InChI=1/C7H10O3/c1-3-5-10-7(9)6(8)4-2/h3-4,6,8H,1-2,5H2/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.154 g/mol  logS: -0.78863  SlogP: 0.2625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946611  Sterimol/B1: 2.69476  Sterimol/B2: 3.32727  Sterimol/B3: 3.41479
  Sterimol/B4: 4.48212  Sterimol/L: 10.7686 
 
 Surface and Volume Properties
  Accessible surface: 359.164  Positive charged surface: 206.335  Negative charged surface: 152.829  Volume: 144.5
  Hydrophobic surface: 163.965  Hydrophilic surface: 195.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.