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VITASM-ZINC04784758

 MMsINC code: MMs03965664
Type: Neutral
Formula: C12H23NO4
SMILES:   O(CC(=O)NCC(CCCC)CC)CC(O)=O
InChI:   InChI=1/C12H23NO4/c1-3-5-6-10(4-2)7-13-11(14)8-17-9-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=44.9503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -2.69322  SlogP: 1.4202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449503  Sterimol/B1: 2.51155  Sterimol/B2: 2.76518  Sterimol/B3: 3.74098
  Sterimol/B4: 5.14449  Sterimol/L: 19.0881 
 
 Surface and Volume Properties
  Accessible surface: 527.561  Positive charged surface: 379.875  Negative charged surface: 147.686  Volume: 252.25
  Hydrophobic surface: 328.95  Hydrophilic surface: 198.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03965665
VITASM-ZINC04784758