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PUBCHEM-ZINC01420807

 MMsINC code: MMs02804464
Type: Neutral
Formula: C12H21NO4
SMILES:   O(C(C)(C)C)C(=O)N1CC(CCC1)CC(O)=O
InChI:   InChI=1/C12H21NO4/c1-12(2,3)17-11(16)13-6-4-5-9(8-13)7-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=18.3366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.303 g/mol  logS: -1.22204  SlogP: 2.1082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094507  Sterimol/B1: 2.36945  Sterimol/B2: 3.82689  Sterimol/B3: 4.82336
  Sterimol/B4: 6.11893  Sterimol/L: 13.47 
 
 Surface and Volume Properties
  Accessible surface: 474.777  Positive charged surface: 348.897  Negative charged surface: 125.881  Volume: 240.125
  Hydrophobic surface: 318.733  Hydrophilic surface: 156.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02804465
PUBCHEM-ZINC01420807