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ACROSORGANICS-ZINC03860563

 MMsINC code: MMs00015467
Type: Neutral
Formula: C6H10O2
SMILES:   OC1CCC(O)C=C1
InChI:   InChI=1/C6H10O2/c7-5-1-2-6(8)4-3-5/h1-2,5-8H,3-4H2/t5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.0245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.24366  SlogP: 0.0582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23814  Sterimol/B1: 2.50459  Sterimol/B2: 2.54189  Sterimol/B3: 3.38966
  Sterimol/B4: 4.94513  Sterimol/L: 8.33621 
 
 Surface and Volume Properties
  Accessible surface: 285.326  Positive charged surface: 207.193  Negative charged surface: 78.1326  Volume: 116.375
  Hydrophobic surface: 161.746  Hydrophilic surface: 123.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.