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PUBCHEM-ZINC03194632

MMsINC code: MMs03006949

Type: Neutral
Formula: C12H21NO3
SMILES:   OC(=O)CCCC(=O)N1C(CCCC1C)C
InChI:   InChI=1/C12H21NO3/c1-9-5-3-6-10(2)13(9)11(14)7-4-8-12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=40.1105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.304 g/mol  logS: -1.02714  SlogP: 2.0308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919089  Sterimol/B1: 2.17991  Sterimol/B2: 3.2183  Sterimol/B3: 3.90735
  Sterimol/B4: 6.90557  Sterimol/L: 14.2857 
 
 Surface and Volume Properties
  Accessible surface: 455.142  Positive charged surface: 331.652  Negative charged surface: 123.49  Volume: 232.75
  Hydrophobic surface: 305.505  Hydrophilic surface: 149.637
 
 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


MMs03006950
PUBCHEM-ZINC03194632