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PUBCHEM-ZINC05690268

 MMsINC code: MMs03350031
Type: Neutral
Formula: C12H19NO3
SMILES:   OC=1CC(CC(=O)C=1C(NCCO)=C)(C)C
InChI:   InChI=1/C12H19NO3/c1-8(13-4-5-14)11-9(15)6-12(2,3)7-10(11)16/h13-15H,1,4-7H2,2-3H3

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Potential Energy
Epot(MMFF94)=65.5638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -1.38245  SlogP: 1.2832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121387  Sterimol/B1: 3.43823  Sterimol/B2: 3.44916  Sterimol/B3: 4.02224
  Sterimol/B4: 5.11229  Sterimol/L: 13.1642 
 
 Surface and Volume Properties
  Accessible surface: 450.554  Positive charged surface: 310.338  Negative charged surface: 140.216  Volume: 226
  Hydrophobic surface: 263.593  Hydrophilic surface: 186.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.