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NCID-ZINC05004660

 MMsINC code: MMs02426879
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)=43.5529 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: 0.082485  Sterimol/B1: 2.08867  Sterimol/B2: 3.4531  Sterimol/B3: 4.07862
  Sterimol/B4: 5.63507  Sterimol/L: 15.344 
 
 Surface and Volume Properties
  Accessible surface: 485.176  Positive charged surface: 307.684  Negative charged surface: 177.491  Volume: 225
  Hydrophobic surface: 267.734  Hydrophilic surface: 217.442
 
 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.