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ANALYTICONDISCOVERY-ZINC03839566

 MMsINC code: MMs00026655
Type: Ionized
Formula: C12H18NO5-
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)/p-1/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=80.2687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.278 g/mol  logS: -1.17801  SlogP: -1.2212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11119  Sterimol/B1: 2.20461  Sterimol/B2: 3.46466  Sterimol/B3: 3.49538
  Sterimol/B4: 9.02808  Sterimol/L: 13.0405 
 
 Surface and Volume Properties
  Accessible surface: 503.386  Positive charged surface: 346.668  Negative charged surface: 156.718  Volume: 241.375
  Hydrophobic surface: 332.039  Hydrophilic surface: 171.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00026654
ANALYTICONDISCOVERY-ZINC03839566