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PUBCHEM-ZINC05849706

 MMsINC code: MMs03416029
Type: Neutral
Formula: C7H12O3
SMILES:   OC1CCC(O)CC1C=O
InChI:   InChI=1/C7H12O3/c8-4-5-3-6(9)1-2-7(5)10/h4-7,9-10H,1-3H2/t5-,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=17.2404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: 0.27136  SlogP: -0.2928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.195714  Sterimol/B1: 2.57353  Sterimol/B2: 3.21517  Sterimol/B3: 3.24908
  Sterimol/B4: 4.64745  Sterimol/L: 9.56532 
 
 Surface and Volume Properties
  Accessible surface: 319.714  Positive charged surface: 229.042  Negative charged surface: 90.6721  Volume: 139.625
  Hydrophobic surface: 170.828  Hydrophilic surface: 148.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.