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PUBCHEM-ZINC04601945

 MMsINC code: MMs03140460
Type: Neutral
Formula: C12H21NO3
SMILES:   OC(=O)CCC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C12H21NO3/c1-8-4-3-5-10(9(8)2)13-11(14)6-7-12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=9.55948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.304 g/mol  logS: -1.71092  SlogP: 1.7921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566989  Sterimol/B1: 2.94749  Sterimol/B2: 2.98779  Sterimol/B3: 3.07091
  Sterimol/B4: 5.81971  Sterimol/L: 15.4707 
 
 Surface and Volume Properties
  Accessible surface: 463.206  Positive charged surface: 330.621  Negative charged surface: 132.585  Volume: 230.75
  Hydrophobic surface: 291.525  Hydrophilic surface: 171.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03140461
PUBCHEM-ZINC04601945