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NCID-ZINC01622888

 MMsINC code: MMs02270434
Type: Neutral
Formula: C9H18O3
SMILES:   OC(C(C)C)C(=O)C(O)C(C)C
InChI:   InChI=1/C9H18O3/c1-5(2)7(10)9(12)8(11)6(3)4/h5-8,10-11H,1-4H3/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=36.3772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -0.97831  SlogP: 0.5893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165519  Sterimol/B1: 2.70977  Sterimol/B2: 3.66341  Sterimol/B3: 3.97114
  Sterimol/B4: 4.2627  Sterimol/L: 11.6453 
 
 Surface and Volume Properties
  Accessible surface: 378.025  Positive charged surface: 250.237  Negative charged surface: 127.788  Volume: 185.625
  Hydrophobic surface: 207.79  Hydrophilic surface: 170.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.