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SIAL-ZINC04521306

 MMsINC code: MMs03916556
Type: Neutral
Formula: C12H17NO3
SMILES:   O1C(C(=O)CC\C=C\C\C=C\C)C1C(=O)N
InChI:   InChI=1/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=22.1983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -3.03739  SlogP: 1.1108  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0604429  Sterimol/B1: 2.22756  Sterimol/B2: 2.65375  Sterimol/B3: 3.87538
  Sterimol/B4: 6.39654  Sterimol/L: 15.7308 
 
 Surface and Volume Properties
  Accessible surface: 498.472  Positive charged surface: 325.582  Negative charged surface: 172.889  Volume: 229.125
  Hydrophobic surface: 289.153  Hydrophilic surface: 209.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.