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NCID-ZINC05179723

 MMsINC code: MMs02446116
Type: Neutral
Formula: C11H17NO4
SMILES:   O1C2(C(CCN(C)C2=O)C(CC)C1=O)CO
InChI:   InChI=1/C11H17NO4/c1-3-7-8-4-5-12(2)10(15)11(8,6-13)16-9(7)14/h7-8,13H,3-6H2,1-2H3/t7-,8-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=60.6958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.26 g/mol  logS: -1.03744  SlogP: -0.2212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129804  Sterimol/B1: 3.1236  Sterimol/B2: 3.62729  Sterimol/B3: 4.00113
  Sterimol/B4: 5.75905  Sterimol/L: 12.3744 
 
 Surface and Volume Properties
  Accessible surface: 413.382  Positive charged surface: 312.812  Negative charged surface: 100.57  Volume: 211.25
  Hydrophobic surface: 273.748  Hydrophilic surface: 139.634
 
 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.