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PUBCHEM-ZINC00486876

 MMsINC code: MMs02691993
Type: Neutral
Formula: C12H21NO3
SMILES:   OC(=O)C1CCCCC1C(=O)N(CC)CC
InChI:   InChI=1/C12H21NO3/c1-3-13(4-2)11(14)9-7-5-6-8-10(9)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=36.7345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.304 g/mol  logS: -1.40316  SlogP: 1.7458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219874  Sterimol/B1: 2.95813  Sterimol/B2: 3.25593  Sterimol/B3: 3.84564
  Sterimol/B4: 6.35016  Sterimol/L: 10.2928 
 
 Surface and Volume Properties
  Accessible surface: 424.434  Positive charged surface: 313.225  Negative charged surface: 111.209  Volume: 231.5
  Hydrophobic surface: 299.179  Hydrophilic surface: 125.255
 
 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


MMs02691994
PUBCHEM-ZINC00486876