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PUBCHEM-ZINC05821028

 MMsINC code: MMs03400050
Type: Neutral
Formula: C9H16O3
SMILES:   O1C(C(O)CCCCC)C1C=O
InChI:   InChI=1/C9H16O3/c1-2-3-4-5-7(11)9-8(6-10)12-9/h6-9,11H,2-5H2,1H3/t7-,8+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=15.7505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.78667  SlogP: 0.8939  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0520591  Sterimol/B1: 2.55246  Sterimol/B2: 2.86933  Sterimol/B3: 3.13354
  Sterimol/B4: 3.91692  Sterimol/L: 15.1045 
 
 Surface and Volume Properties
  Accessible surface: 406.565  Positive charged surface: 290.191  Negative charged surface: 116.374  Volume: 181.375
  Hydrophobic surface: 264.018  Hydrophilic surface: 142.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.