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PEAKDALE-ZINC01739638

 MMsINC code: MMs02614649
Type: Neutral
Formula: C12H21NO4
SMILES:   O(CCNC(=O)CC1(CCCC1)CC(O)=O)C
InChI:   InChI=1/C12H21NO4/c1-17-7-6-13-10(14)8-12(9-11(15)16)4-2-3-5-12/h2-9H2,1H3,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=47.0022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.303 g/mol  logS: -1.82604  SlogP: 1.1742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103717  Sterimol/B1: 2.61085  Sterimol/B2: 3.57638  Sterimol/B3: 4.28511
  Sterimol/B4: 6.50677  Sterimol/L: 14.277 
 
 Surface and Volume Properties
  Accessible surface: 485.324  Positive charged surface: 386.717  Negative charged surface: 98.607  Volume: 240
  Hydrophobic surface: 370.05  Hydrophilic surface: 115.274
 
 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


MMs02614650
PEAKDALE-ZINC01739638