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NCID-ZINC04975458

 MMsINC code: MMs02423236
Type: Neutral
Formula: C5H10O3
SMILES:   OC(CC(O)=O)CC
InChI:   InChI=1/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.06111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: 0.20526  SlogP: 0.232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124916  Sterimol/B1: 2.55723  Sterimol/B2: 3.0232  Sterimol/B3: 3.19899
  Sterimol/B4: 3.20651  Sterimol/L: 10.6324 
 
 Surface and Volume Properties
  Accessible surface: 298.391  Positive charged surface: 204.161  Negative charged surface: 94.2295  Volume: 116.75
  Hydrophobic surface: 141.579  Hydrophilic surface: 156.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02423237
NCID-ZINC04975458