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NCID-ZINC01712679

 MMsINC code: MMs02339407
Type: Neutral
Formula: C6H10O3
SMILES:   OC(CCCC=O)C=O
InChI:   InChI=1/C6H10O3/c7-4-2-1-3-6(9)5-8/h4-6,9H,1-3H2/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.143 g/mol  logS: 0.26144  SlogP: -0.0846  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117293  Sterimol/B1: 2.72027  Sterimol/B2: 3.19998  Sterimol/B3: 3.20371
  Sterimol/B4: 3.25648  Sterimol/L: 11.3939 
 
 Surface and Volume Properties
  Accessible surface: 318.726  Positive charged surface: 215.484  Negative charged surface: 103.242  Volume: 128.25
  Hydrophobic surface: 153.934  Hydrophilic surface: 164.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.