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ACROSORGANICS-ZINC04262594

 MMsINC code: MMs00017682
Type: Neutral
Formula: C6H10O2
SMILES:   O=C(C(C(=O)C)C)C
InChI:   InChI=1/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.35165  SlogP: 0.8005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184507  Sterimol/B1: 1.969  Sterimol/B2: 2.98411  Sterimol/B3: 3.15139
  Sterimol/B4: 4.69406  Sterimol/L: 9.55473 
 
 Surface and Volume Properties
  Accessible surface: 302.205  Positive charged surface: 183.31  Negative charged surface: 118.895  Volume: 120.125
  Hydrophobic surface: 218.318  Hydrophilic surface: 83.887
 
 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


MMs00017683
ACROSORGANICS-ZINC04262594


MMs00017684
ACROSORGANICS-ZINC04262594