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PUBCHEM-ZINC04647148

 MMsINC code: MMs03145285
Type: Neutral
Formula: C11H17NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)NC(C)C
InChI:   InChI=1/C11H17NO3/c1-7(2)12-10(13)8-5-3-4-6-9(8)11(14)15/h3-4,7-9H,5-6H2,1-2H3,(H,12,13)(H,14,15)/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=12.5641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -0.34483  SlogP: 1.178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171772  Sterimol/B1: 3.30275  Sterimol/B2: 3.72212  Sterimol/B3: 4.43688
  Sterimol/B4: 5.26119  Sterimol/L: 10.6609 
 
 Surface and Volume Properties
  Accessible surface: 418.417  Positive charged surface: 295.062  Negative charged surface: 123.356  Volume: 207.75
  Hydrophobic surface: 258.72  Hydrophilic surface: 159.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03145286
PUBCHEM-ZINC04647148