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PUBCHEM-ZINC00461599

 MMsINC code: MMs02687313
Type: Ionized
Formula: C13H20NO3-
SMILES:   O=C(NC1CCCC1)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C13H21NO3/c15-12(14-9-5-1-2-6-9)10-7-3-4-8-11(10)13(16)17/h9-11H,1-8H2,(H,14,15)(H,16,17)/p-1/t10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.307 g/mol  logS: -2.0711  SlogP: 0.6015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108661  Sterimol/B1: 2.72344  Sterimol/B2: 3.26046  Sterimol/B3: 4.17623
  Sterimol/B4: 5.98152  Sterimol/L: 12.9256 
 
 Surface and Volume Properties
  Accessible surface: 456.239  Positive charged surface: 328.967  Negative charged surface: 127.273  Volume: 236
  Hydrophobic surface: 356.65  Hydrophilic surface: 99.589
 
 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:


MMs02687312
PUBCHEM-ZINC00461599