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VITASM-ZINC04784804

 MMsINC code: MMs03965695
Type: Neutral
Formula: C12H17NO4
SMILES:   o1c(ccc1C)CNC(=O)CC(CC(O)=O)C
InChI:   InChI=1/C12H17NO4/c1-8(6-12(15)16)5-11(14)13-7-10-4-3-9(2)17-10/h3-4,8H,5-7H2,1-2H3,(H,13,14)(H,15,16)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=18.1281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.271 g/mol  logS: -2.07264  SlogP: 1.97152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607526  Sterimol/B1: 2.35081  Sterimol/B2: 2.42418  Sterimol/B3: 4.25293
  Sterimol/B4: 5.07289  Sterimol/L: 17.0363 
 
 Surface and Volume Properties
  Accessible surface: 492.696  Positive charged surface: 315.628  Negative charged surface: 177.068  Volume: 230.25
  Hydrophobic surface: 325.832  Hydrophilic surface: 166.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03965696
VITASM-ZINC04784804