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ANALYTICONDISCOVERY-ZINC03839566

 MMsINC code: MMs00026654
Type: Neutral
Formula: C12H19NO5
SMILES:   O(CC1CC1)C1CC(N(C1)C(=O)COC)C(O)=O
InChI:   InChI=1/C12H19NO5/c1-17-7-11(14)13-5-9(4-10(13)12(15)16)18-6-8-2-3-8/h8-10H,2-7H2,1H3,(H,15,16)/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=72.2544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.286 g/mol  logS: -0.91756  SlogP: 0.1135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946975  Sterimol/B1: 2.12461  Sterimol/B2: 3.04856  Sterimol/B3: 3.69651
  Sterimol/B4: 9.38351  Sterimol/L: 13.2634 
 
 Surface and Volume Properties
  Accessible surface: 514.022  Positive charged surface: 379.175  Negative charged surface: 134.848  Volume: 247.5
  Hydrophobic surface: 342.089  Hydrophilic surface: 171.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00026655
ANALYTICONDISCOVERY-ZINC03839566