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PUBCHEM-ZINC05383645

 MMsINC code: MMs03253670
Type: Ionized
Formula: C12H18NO3-
SMILES:   O=C(NC(C)(C)C)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C12H19NO3/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(15)16/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16)/p-1/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=1.7588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.28 g/mol  logS: -0.93249  SlogP: 0.2334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11085  Sterimol/B1: 2.54554  Sterimol/B2: 2.67824  Sterimol/B3: 4.25068
  Sterimol/B4: 6.26343  Sterimol/L: 12.4951 
 
 Surface and Volume Properties
  Accessible surface: 431.119  Positive charged surface: 283.114  Negative charged surface: 148.005  Volume: 224.75
  Hydrophobic surface: 277.07  Hydrophilic surface: 154.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03253669
PUBCHEM-ZINC05383645