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PUBCHEM-ZINC05384362

 MMsINC code: MMs03254097
Type: Neutral
Formula: C14H23NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)N(C(C)C)C(C)C
InChI:   InChI=1/C14H23NO3/c1-9(2)15(10(3)4)13(16)11-7-5-6-8-12(11)14(17)18/h5-6,9-12H,7-8H2,1-4H3,(H,17,18)/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=42.6214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.342 g/mol  logS: -0.89326  SlogP: 2.2988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218993  Sterimol/B1: 2.46374  Sterimol/B2: 3.52946  Sterimol/B3: 4.34226
  Sterimol/B4: 7.43889  Sterimol/L: 11.2178 
 
 Surface and Volume Properties
  Accessible surface: 459.938  Positive charged surface: 312.805  Negative charged surface: 147.132  Volume: 261.25
  Hydrophobic surface: 281.281  Hydrophilic surface: 178.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03254098
PUBCHEM-ZINC05384362