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ACROSORGANICS-ZINC02043148

 MMsINC code: MMs00012779
Type: Neutral
Formula: C7H16O3
SMILES:   OC(C(O)CO)CCCC
InChI:   InChI=1/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=28.9171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.202 g/mol  logS: -0.54234  SlogP: -0.1093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872001  Sterimol/B1: 2.67687  Sterimol/B2: 3.11857  Sterimol/B3: 3.16153
  Sterimol/B4: 3.69928  Sterimol/L: 13.1581 
 
 Surface and Volume Properties
  Accessible surface: 363.511  Positive charged surface: 277.876  Negative charged surface: 85.6355  Volume: 156.875
  Hydrophobic surface: 220.021  Hydrophilic surface: 143.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.