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ASINEX-ZINC02475563

 MMsINC code: MMs00272440
Type: Neutral
Formula: C9H17NO4
SMILES:   O1CC(NCCC(O)=O)C(O)(CC1)C
InChI:   InChI=1/C9H17NO4/c1-9(13)3-5-14-6-7(9)10-4-2-8(11)12/h7,10,13H,2-6H2,1H3,(H,11,12)/t7-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=28.6972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: 0.14684  SlogP: -0.4094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990719  Sterimol/B1: 2.12904  Sterimol/B2: 2.75118  Sterimol/B3: 3.6841
  Sterimol/B4: 5.96776  Sterimol/L: 13.2264 
 
 Surface and Volume Properties
  Accessible surface: 410.968  Positive charged surface: 306.782  Negative charged surface: 104.186  Volume: 193.25
  Hydrophobic surface: 235.548  Hydrophilic surface: 175.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.