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PEAKDALE-ZINC01498892

 MMsINC code: MMs02611106
Type: Neutral
Formula: C12H19NO5
SMILES:   O(C(=O)CNC(=O)CC1(CCCC1)CC(O)=O)C
InChI:   InChI=1/C12H19NO5/c1-18-11(17)8-13-9(14)6-12(7-10(15)16)4-2-3-5-12/h2-8H2,1H3,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=53.5736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.286 g/mol  logS: -2.09157  SlogP: 0.7008  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0797245  Sterimol/B1: 3.32337  Sterimol/B2: 3.46087  Sterimol/B3: 4.00704
  Sterimol/B4: 5.92467  Sterimol/L: 15.3415 
 
 Surface and Volume Properties
  Accessible surface: 484.471  Positive charged surface: 360.493  Negative charged surface: 123.977  Volume: 241.5
  Hydrophobic surface: 321.83  Hydrophilic surface: 162.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02611107
PEAKDALE-ZINC01498892