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PUBCHEM-ZINC06046736

 MMsINC code: MMs03512984
Type: Neutral
Formula: C12H21NO3
SMILES:   O(C(=O)CNC(=O)CCC1CCCC1)CC
InChI:   InChI=1/C12H21NO3/c1-2-16-12(15)9-13-11(14)8-7-10-5-3-4-6-10/h10H,2-9H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=26.9384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.304 g/mol  logS: -3.18168  SlogP: 1.6361  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0258041  Sterimol/B1: 2.70246  Sterimol/B2: 3.26197  Sterimol/B3: 3.45024
  Sterimol/B4: 3.49795  Sterimol/L: 18.0261 
 
 Surface and Volume Properties
  Accessible surface: 502.07  Positive charged surface: 389.141  Negative charged surface: 112.929  Volume: 236.125
  Hydrophobic surface: 382.253  Hydrophilic surface: 119.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.