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NCID-ZINC01693565

 MMsINC code: MMs02325059
Type: Neutral
Formula: C9H18O3
SMILES:   OC(C(CCCC)CC)C(O)=O
InChI:   InChI=1/C9H18O3/c1-3-5-6-7(4-2)8(10)9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=23.4089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -2.17547  SlogP: 1.6483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159208  Sterimol/B1: 2.98788  Sterimol/B2: 3.76839  Sterimol/B3: 4.53459
  Sterimol/B4: 4.93901  Sterimol/L: 11.0611 
 
 Surface and Volume Properties
  Accessible surface: 399.107  Positive charged surface: 274.44  Negative charged surface: 124.667  Volume: 185.625
  Hydrophobic surface: 230.117  Hydrophilic surface: 168.99
 
 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


MMs02325060
NCID-ZINC01693565